1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile

C20H16F2N4O2 — CID 134291157

IUPAC1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(Nc2nc(=O)c(C#N)cn2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C20H16F2N4O2/c1-12-3-4-17(28-2)8-18(12)24-20-25-19(27)14(9-23)11-26(20)10-13-5-15(21)7-16(22)6-13/h3-8,11H,10H2,1-2H3,(H,24,25,27)
InChIKeyBIBZSZQEJOHXAK-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.50
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile

1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile (PubChem CID 134291157) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile
PubChem CID134291157
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(Nc2nc(=O)c(C#N)cn2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C20H16F2N4O2/c1-12-3-4-17(28-2)8-18(12)24-20-25-19(27)14(9-23)11-26(20)10-13-5-15(21)7-16(22)6-13/h3-8,11H,10H2,1-2H3,(H,24,25,27)
InChIKeyBIBZSZQEJOHXAK-UHFFFAOYSA-N
XLogP3.50
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile (CID 134291157) is 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile is COc1ccc(C)c(Nc2nc(=O)c(C#N)cn2Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile?
The InChIKey is BIBZSZQEJOHXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-12-3-4-17(28-2)8-18(12)24-20-25-19(27)14(9-23)11-26(20)10-13-5-15(21)7-16(22)6-13/h3-8,11H,10H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile?
1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile has a molecular weight of 382.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-2-(5-methoxy-2-methylanilino)-4-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 134291157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).