2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C27H19F3N4O — CID 18375182

IUPAC2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccccc3)nc2n1C(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H19F3N4O/c28-27(29,30)22-14-8-7-13-21(22)24(18-9-3-1-4-10-18)34-23(35)16-15-19-17-31-26(33-25(19)34)32-20-11-5-2-6-12-20/h1-17,24H,(H,31,32,33)
InChIKeyVXPBBUKDSHYSFU-UHFFFAOYSA-N
MW472.47 g/mol
LogP6.19
Rot. Bonds5

About 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18375182) has the molecular formula C27H19F3N4O and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID18375182
Molecular FormulaC27H19F3N4O
Molecular Weight472.47 g/mol
Exact Mass472.15
IUPAC Name2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccccc3)nc2n1C(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C27H19F3N4O/c28-27(29,30)22-14-8-7-13-21(22)24(18-9-3-1-4-10-18)34-23(35)16-15-19-17-31-26(33-25(19)34)32-20-11-5-2-6-12-20/h1-17,24H,(H,31,32,33)
InChIKeyVXPBBUKDSHYSFU-UHFFFAOYSA-N
XLogP6.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 18375182) is 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccccc3)nc2n1C(c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VXPBBUKDSHYSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O/c28-27(29,30)22-14-8-7-13-21(22)24(18-9-3-1-4-10-18)34-23(35)16-15-19-17-31-26(33-25(19)34)32-20-11-5-2-6-12-20/h1-17,24H,(H,31,32,33).
What are the key properties of 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 472.47 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18375182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).