4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

C12H9ClN4O — CID 135442069

IUPAC4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9ClN4O/c1-7-15-11(10(6-14)12(18)16-7)17-9-4-2-8(13)3-5-9/h2-5H,1H3,(H2,15,16,17,18)
InChIKeyGORZEKPNVNJNAZ-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.35
Rot. Bonds2

About 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135442069) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135442069
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H9ClN4O/c1-7-15-11(10(6-14)12(18)16-7)17-9-4-2-8(13)3-5-9/h2-5H,1H3,(H2,15,16,17,18)
InChIKeyGORZEKPNVNJNAZ-UHFFFAOYSA-N
XLogP2.35
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Guanidine, 1-(p-chlorophenyl)-3-(4-hydroxy-6-methyl-2-pyrimidinyl)-
CID 135408788
1-(4-chlorophenyl)-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile
CID 16193921
2-[(4-chlorophenyl)amino]-6-propylpyrimidin-4(3H)-one
CID 135472778
2-(4-chloro-anilino)-6-methyl-3H-pyrimidin-4-one
CID 135488566
3-[(4-Chlorophenyl)amino]-2-cyano-2-butenamide
CID 785929
4-(4-Chloroanilino)-6-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarbonitrile
CID 135442068
2-amino-4-(2-chloroanilino)-5-ethyl-1H-pyrimidin-6-one
CID 135408548
2-(4-Chloroanilino)-4-hydroxy-6-phenylpyrimidine-5-carbonitrile
CID 135533451
2-(4-Chloro-Phenylamino)-4-Cyclohexyl-6-Oxo-1,6-Dihydro-Pyrimidine-5-Carbonitrile
CID 136244263
3-Amino-N-(4-chlorophenyl)-2-cyano-3-(1-pyrrolidinyl)acrylamide
CID 3005444
(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 3005447
2-amino-4-(4-chloro-3-fluoro-anilino)-1H-pyrimidin-6-one
CID 135480756

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135442069) is 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is GORZEKPNVNJNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-7-15-11(10(6-14)12(18)16-7)17-9-4-2-8(13)3-5-9/h2-5H,1H3,(H2,15,16,17,18).
What are the key properties of 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 260.68 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135442069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).