2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile

C20H17ClN4O — CID 71524792

IUPAC2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile
SMILESCCCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H17ClN4O/c1-2-12-26-19-17(13-22)18(14-6-4-3-5-7-14)24-20(25-19)23-16-10-8-15(21)9-11-16/h3-11H,2,12H2,1H3,(H,23,24,25)
InChIKeyANKAWTPKGUYFEM-UHFFFAOYSA-N
MW364.84 g/mol
LogP5.20
Rot. Bonds6

About 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile

2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile (PubChem CID 71524792) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile
PubChem CID71524792
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile
SMILESCCCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H17ClN4O/c1-2-12-26-19-17(13-22)18(14-6-4-3-5-7-14)24-20(25-19)23-16-10-8-15(21)9-11-16/h3-11H,2,12H2,1H3,(H,23,24,25)
InChIKeyANKAWTPKGUYFEM-UHFFFAOYSA-N
XLogP5.20
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(5-Chloro-2-ethoxy-phenyl)-N*4*-(4-chloro-phenyl)-pyrimidine-2,4-diamine
CID 11164727
4-Ethoxy-2,6-diphenylpyrimidine-5-carbonitrile
CID 85988183
4-(4-(4-Chlorophenoxy)quinazolin-2-ylamino)benzonitrile
CID 44136644
4-(6-Chloro-2-(4-cyanophenylamino)quinazolin-4-yloxy)-3,5-dimethylbenzonitrile
CID 49778035
4-[[4-(Cyclohexoxy)-6-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 57399276
4-[[4-[4-(2-Methoxyethyl)phenoxy]-6-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 71740571
N-(3-chlorophenyl)-2-[2-(4-cyanoanilino)-6-methylpyrimidin-4-yl]oxyacetamide
CID 118726875
4-[6-(4-Chloroanilino)-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 127033129
4-[[4-[(2-Chlorophenyl)methoxy]pyrimidin-2-yl]amino]benzonitrile
CID 129908813
4-[[4-[(3-Chlorophenyl)methoxy]pyrimidin-2-yl]amino]benzonitrile
CID 129909184
4-[[4-[(4-Chlorophenyl)methoxy]pyrimidin-2-yl]amino]benzonitrile
CID 129909185
4-[5-[4-(4-Chlorophenyl)piperazin-1-yl]pentoxy]-6-phenylpyrimidine
CID 134131015

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile (CID 71524792) is 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile is CCCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile?
The InChIKey is ANKAWTPKGUYFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-2-12-26-19-17(13-22)18(14-6-4-3-5-7-14)24-20(25-19)23-16-10-8-15(21)9-11-16/h3-11H,2,12H2,1H3,(H,23,24,25).
What are the key properties of 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile?
2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile has a molecular weight of 364.84 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-phenyl-6-propoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 71524792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).