2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C31H27FN4O — CID 18767912

IUPAC2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCCC(c2ccccc2)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H27FN4O/c1-36-30(37)28(24-12-14-26(32)15-13-24)29(25-16-19-33-20-17-25)35-31(36)34-21-18-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,19-20,27H,18,21H2,1H3,(H,34,35)
InChIKeyPHGRMMRXDSIWHP-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.28
Rot. Bonds8

About 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 18767912) has the molecular formula C31H27FN4O and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID18767912
Molecular FormulaC31H27FN4O
Molecular Weight490.58 g/mol
Exact Mass490.22
IUPAC Name2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCCC(c2ccccc2)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H27FN4O/c1-36-30(37)28(24-12-14-26(32)15-13-24)29(25-16-19-33-20-17-25)35-31(36)34-21-18-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,19-20,27H,18,21H2,1H3,(H,34,35)
InChIKeyPHGRMMRXDSIWHP-UHFFFAOYSA-N
XLogP6.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 18767912) is 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCCC(c2ccccc2)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is PHGRMMRXDSIWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O/c1-36-30(37)28(24-12-14-26(32)15-13-24)29(25-16-19-33-20-17-25)35-31(36)34-21-18-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,19-20,27H,18,21H2,1H3,(H,34,35).
What are the key properties of 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 490.58 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diphenylpropylamino)-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 18767912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).