4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine

C12H12ClN3O3S — CID 87388049

IUPAC4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(Cl)n2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H12ClN3O3S/c1-19-9-5-8(6-10(7-9)20(2,17)18)15-12-14-4-3-11(13)16-12/h3-7H,1-2H3,(H,14,15,16)
InChIKeyFTVKFITVHUXMCP-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.29
Rot. Bonds4

About 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine

4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 87388049) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID87388049
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(Cl)n2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H12ClN3O3S/c1-19-9-5-8(6-10(7-9)20(2,17)18)15-12-14-4-3-11(13)16-12/h3-7H,1-2H3,(H,14,15,16)
InChIKeyFTVKFITVHUXMCP-UHFFFAOYSA-N
XLogP2.29
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluoro-5-methoxyphenyl)-4-methylpyrimidin-2-amine
CID 133362348
1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824538
N-(3,5-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 10272121
N-(3,5-dimethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 25169255
5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67419032
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233362
(3-methoxy-5-methylsulfonylphenyl)thiourea
CID 169356480
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
4,6-dichloro-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 10849619
4-N-(5,6-difluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53469647
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-fluoro-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 66931341
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53475763

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine (CID 87388049) is 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine is COc1cc(Nc2nccc(Cl)n2)cc(S(C)(=O)=O)c1.
What is the InChIKey of 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is FTVKFITVHUXMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-19-9-5-8(6-10(7-9)20(2,17)18)15-12-14-4-3-11(13)16-12/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine?
4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 313.77 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 87388049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).