5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
C92H106F4N14O16 — CID 158879278
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CCc1c(OC(C)C)cnc2c1c(=O)n(CCCO)c(=O)n2C.CC(C)c1ccccc1Oc1cnc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C.Cc1ccc(Cc2c(OC(C)C)cnc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1cncc(Oc2cnc3c(c2Cc2ccc(C(F)(F)F)nc2)c(=O)n(CCCO)c(=O)n3C)c1
InChIInChI=1S/C27H28FN3O4.C24H22F3N5O4.C22H27N3O4.C19H29N3O4/c1-17(2)20-7-4-5-8-22(20)35-23-16-29-25-24(21(23)15-18-9-11-19(28)12-10-18)26(33)31(13-6-14-32)27(34)30(25)3;1-14-8-16(12-28-10-14)36-18-13-30-21-20(22(34)32(6-3-7-33)23(35)31(21)2)17(18)9-15-4-5-19(29-11-15)24(25,26)27;1-14(2)29-18-13-23-20-19(17(18)12-16-8-6-15(3)7-9-16)21(27)25(10-5-11-26)22(28)24(20)4;1-12(2)7-8-14-15(26-13(3)4)11-20-17-16(14)18(24)22(9-6-10-23)19(25)21(17)5/h4-5,7-12,16-17,32H,6,13-15H2,1-3H3;4-5,8,10-13,33H,3,6-7,9H2,1-2H3;6-9,13-14,26H,5,10-12H2,1-4H3;11-13,23H,6-10H2,1-5H3
InChIKeyJCVIKDILKSPSFK-UHFFFAOYSA-N
MW1739.93 g/mol
LogP11.12
Rot. Bonds30
About 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 158879278) has the molecular formula C92H106F4N14O16 and a molecular weight of 1739.93 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.
Molecular Properties
| Compound Name | 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione |
|---|---|
| PubChem CID | 158879278 |
| Molecular Formula | C92H106F4N14O16 |
| Molecular Weight | 1739.93 g/mol |
| Exact Mass | 1738.78 |
| IUPAC Name | 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione |
| SMILES | CC(C)CCc1c(OC(C)C)cnc2c1c(=O)n(CCCO)c(=O)n2C.CC(C)c1ccccc1Oc1cnc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C.Cc1ccc(Cc2c(OC(C)C)cnc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1cncc(Oc2cnc3c(c2Cc2ccc(C(F)(F)F)nc2)c(=O)n(CCCO)c(=O)n3C)c1 |
| InChI | InChI=1S/C27H28FN3O4.C24H22F3N5O4.C22H27N3O4.C19H29N3O4/c1-17(2)20-7-4-5-8-22(20)35-23-16-29-25-24(21(23)15-18-9-11-19(28)12-10-18)26(33)31(13-6-14-32)27(34)30(25)3;1-14-8-16(12-28-10-14)36-18-13-30-21-20(22(34)32(6-3-7-33)23(35)31(21)2)17(18)9-15-4-5-19(29-11-15)24(25,26)27;1-14(2)29-18-13-23-20-19(17(18)12-16-8-6-15(3)7-9-16)21(27)25(10-5-11-26)22(28)24(20)4;1-12(2)7-8-14-15(26-13(3)4)11-20-17-16(14)18(24)22(9-6-10-23)19(25)21(17)5/h4-5,7-12,16-17,32H,6,13-15H2,1-3H3;4-5,8,10-13,33H,3,6-7,9H2,1-2H3;6-9,13-14,26H,5,10-12H2,1-4H3;11-13,23H,6-10H2,1-5H3 |
| InChIKey | JCVIKDILKSPSFK-UHFFFAOYSA-N |
| XLogP | 11.12 |
| TPSA | 371.18 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1739.93 |
| LogP ≤ 5 | 11.12 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 158879278) is 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)CCc1c(OC(C)C)cnc2c1c(=O)n(CCCO)c(=O)n2C.CC(C)c1ccccc1Oc1cnc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C.Cc1ccc(Cc2c(OC(C)C)cnc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1cncc(Oc2cnc3c(c2Cc2ccc(C(F)(F)F)nc2)c(=O)n(CCCO)c(=O)n3C)c1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JCVIKDILKSPSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4.C24H22F3N5O4.C22H27N3O4.C19H29N3O4/c1-17(2)20-7-4-5-8-22(20)35-23-16-29-25-24(21(23)15-18-9-11-19(28)12-10-18)26(33)31(13-6-14-32)27(34)30(25)3;1-14-8-16(12-28-10-14)36-18-13-30-21-20(22(34)32(6-3-7-33)23(35)31(21)2)17(18)9-15-4-5-19(29-11-15)24(25,26)27;1-14(2)29-18-13-23-20-19(17(18)12-16-8-6-15(3)7-9-16)21(27)25(10-5-11-26)22(28)24(20)4;1-12(2)7-8-14-15(26-13(3)4)11-20-17-16(14)18(24)22(9-6-10-23)19(25)21(17)5/h4-5,7-12,16-17,32H,6,13-15H2,1-3H3;4-5,8,10-13,33H,3,6-7,9H2,1-2H3;6-9,13-14,26H,5,10-12H2,1-4H3;11-13,23H,6-10H2,1-5H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 1739.93 g/mol, XLogP of 11.12, 30 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-(2-propan-2-ylphenoxy)pyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1-methyl-6-[(5-methyl-3-pyridinyl)oxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158879278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158879278 — identifiers, structure, computed properties (public domain)
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