5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione

C31H29F6N3O6 — CID 118875541

IUPAC5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C31H29F6N3O6/c1-39-27-25(28(42)40(29(39)43)13-5-15-45-23-8-2-3-14-44-23)24(26(41)18-9-11-19(12-10-18)30(32,33)34)22(17-38-27)46-21-7-4-6-20(16-21)31(35,36)37/h4,6-7,9-12,16-17,23,26,41H,2-3,5,8,13-15H2,1H3
InChIKeyGMDSHXHFFSOATL-UHFFFAOYSA-N
MW653.58 g/mol
LogP5.94
Rot. Bonds9

About 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione

5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875541) has the molecular formula C31H29F6N3O6 and a molecular weight of 653.58 g/mol. Its IUPAC name is 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875541
Molecular FormulaC31H29F6N3O6
Molecular Weight653.58 g/mol
Exact Mass653.20
IUPAC Name5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C31H29F6N3O6/c1-39-27-25(28(42)40(29(39)43)13-5-15-45-23-8-2-3-14-44-23)24(26(41)18-9-11-19(12-10-18)30(32,33)34)22(17-38-27)46-21-7-4-6-20(16-21)31(35,36)37/h4,6-7,9-12,16-17,23,26,41H,2-3,5,8,13-15H2,1H3
InChIKeyGMDSHXHFFSOATL-UHFFFAOYSA-N
XLogP5.94
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875541) is 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.
What is the InChIKey of 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GMDSHXHFFSOATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3O6/c1-39-27-25(28(42)40(29(39)43)13-5-15-45-23-8-2-3-14-44-23)24(26(41)18-9-11-19(12-10-18)30(32,33)34)22(17-38-27)46-21-7-4-6-20(16-21)31(35,36)37/h4,6-7,9-12,16-17,23,26,41H,2-3,5,8,13-15H2,1H3.
What are the key properties of 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione?
5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 653.58 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).