5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione

C26H23ClF3N3O4 — CID 118875508

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Cc3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C26H23ClF3N3O4/c1-32-23-22(24(35)33(25(32)36)10-3-11-34)21(14-16-6-8-19(27)9-7-16)18(15-31-23)12-17-4-2-5-20(13-17)37-26(28,29)30/h2,4-9,13,15,34H,3,10-12,14H2,1H3
InChIKeySXWVPTAKECVSNK-UHFFFAOYSA-N
MW533.93 g/mol
LogP4.21
Rot. Bonds8

About 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875508) has the molecular formula C26H23ClF3N3O4 and a molecular weight of 533.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875508
Molecular FormulaC26H23ClF3N3O4
Molecular Weight533.93 g/mol
Exact Mass533.13
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Cc3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C26H23ClF3N3O4/c1-32-23-22(24(35)33(25(32)36)10-3-11-34)21(14-16-6-8-19(27)9-7-16)18(15-31-23)12-17-4-2-5-20(13-17)37-26(28,29)30/h2,4-9,13,15,34H,3,10-12,14H2,1H3
InChIKeySXWVPTAKECVSNK-UHFFFAOYSA-N
XLogP4.21
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875508) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Cc3cccc(OC(F)(F)F)c3)cnc21.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SXWVPTAKECVSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O4/c1-32-23-22(24(35)33(25(32)36)10-3-11-34)21(14-16-6-8-19(27)9-7-16)18(15-31-23)12-17-4-2-5-20(13-17)37-26(28,29)30/h2,4-9,13,15,34H,3,10-12,14H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 533.93 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).