2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile

C19H14ClFN4O — CID 155110220

IUPAC2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C#N)cn1Cc1ccc(F)cc1
InChIInChI=1S/C19H14ClFN4O/c1-12-16(20)3-2-4-17(12)23-19-24-18(26)14(9-22)11-25(19)10-13-5-7-15(21)8-6-13/h2-8,11H,10H2,1H3,(H,23,24,26)
InChIKeyYEUFTGRERIPWPI-UHFFFAOYSA-N
MW368.80 g/mol
LogP4.01
Rot. Bonds4

About 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile

2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile (PubChem CID 155110220) has the molecular formula C19H14ClFN4O and a molecular weight of 368.80 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile
PubChem CID155110220
Molecular FormulaC19H14ClFN4O
Molecular Weight368.80 g/mol
Exact Mass368.08
IUPAC Name2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C#N)cn1Cc1ccc(F)cc1
InChIInChI=1S/C19H14ClFN4O/c1-12-16(20)3-2-4-17(12)23-19-24-18(26)14(9-22)11-25(19)10-13-5-7-15(21)8-6-13/h2-8,11H,10H2,1H3,(H,23,24,26)
InChIKeyYEUFTGRERIPWPI-UHFFFAOYSA-N
XLogP4.01
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile (CID 155110220) is 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile is Cc1c(Cl)cccc1Nc1nc(=O)c(C#N)cn1Cc1ccc(F)cc1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile?
The InChIKey is YEUFTGRERIPWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O/c1-12-16(20)3-2-4-17(12)23-19-24-18(26)14(9-22)11-25(19)10-13-5-7-15(21)8-6-13/h2-8,11H,10H2,1H3,(H,23,24,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile?
2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile has a molecular weight of 368.80 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-1-[(4-fluorophenyl)methyl]-4-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 155110220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).