3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile

C14H12Cl2N4O2S — CID 155291869

IUPAC3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(C#N)cc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C14H12Cl2N4O2S/c1-8(2)23(21,22)12-4-3-9(6-17)5-11(12)19-13-10(15)7-18-14(16)20-13/h3-5,7-8H,1-2H3,(H,18,19,20)
InChIKeyCUWGVJFJOWAOMY-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.58
Rot. Bonds4

About 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile

3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile (PubChem CID 155291869) has the molecular formula C14H12Cl2N4O2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile
PubChem CID155291869
Molecular FormulaC14H12Cl2N4O2S
Molecular Weight371.25 g/mol
Exact Mass370.01
IUPAC Name3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(C#N)cc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C14H12Cl2N4O2S/c1-8(2)23(21,22)12-4-3-9(6-17)5-11(12)19-13-10(15)7-18-14(16)20-13/h3-5,7-8H,1-2H3,(H,18,19,20)
InChIKeyCUWGVJFJOWAOMY-UHFFFAOYSA-N
XLogP3.58
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-amino-5-[[3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylphenyl]methoxy]-2-methylphenyl]acetonitrile
CID 134451600
2,5-dichloro-N-(3-chloro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
CID 142742089
2,5-dichloro-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine
CID 126685422
2-chloro-4-(5-cyano-2-propan-2-yloxyanilino)pyrimidine-5-carbonitrile
CID 156562048
3-chloro-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 114003592
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 87330247
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82016257
N-(2,5-dichloropyrimidin-4-yl)-2-methyl-4-propan-2-ylsulfonyl-1,3-thiazol-5-amine
CID 118549955
5-chloro-4-N-[4-(dimethylamino)-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine
CID 141202765
4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 79632815
5-chloro-2-N-(2,5-dimethylpyrazol-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235543
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile?
The IUPAC name of 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile (CID 155291869) is 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile.
What is the SMILES notation for 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile?
The canonical SMILES for 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile is CC(C)S(=O)(=O)c1ccc(C#N)cc1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile?
The InChIKey is CUWGVJFJOWAOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2S/c1-8(2)23(21,22)12-4-3-9(6-17)5-11(12)19-13-10(15)7-18-14(16)20-13/h3-5,7-8H,1-2H3,(H,18,19,20).
What are the key properties of 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile?
3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile has a molecular weight of 371.25 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile is sourced from PubChem (CID 155291869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).