4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide

C20H21ClN4O3S — CID 161008621

IUPAC4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(CCC(O)c2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C20H21ClN4O3S/c1-12-16(3-2-4-17(12)21)18-11-14(24-20(22)25-18)7-10-19(26)13-5-8-15(9-6-13)29(23,27)28/h2-6,8-9,11,19,26H,7,10H2,1H3,(H2,22,24,25)(H2,23,27,28)
InChIKeyXPMHDUASQWAVBU-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.00
Rot. Bonds6

About 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide

4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide (PubChem CID 161008621) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide
PubChem CID161008621
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(CCC(O)c2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C20H21ClN4O3S/c1-12-16(3-2-4-17(12)21)18-11-14(24-20(22)25-18)7-10-19(26)13-5-8-15(9-6-13)29(23,27)28/h2-6,8-9,11,19,26H,7,10H2,1H3,(H2,22,24,25)(H2,23,27,28)
InChIKeyXPMHDUASQWAVBU-UHFFFAOYSA-N
XLogP3.00
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
4-[3-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide
CID 157050203
4-chloro-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine
CID 90189205
4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(oxetan-3-yl)benzenesulfonamide
CID 157412886
6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
CID 151725851
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
N-[amino-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methyl]hydroxylamine
CID 118567910
6-(3-chloro-2-methylphenyl)-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 118567911
4-[2-[[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559221
4-[3-[2-amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide
CID 159279676
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide
CID 118559448
4-(1-hydroxypentyl)benzenesulfonamide
CID 139816747

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide?
The IUPAC name of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide (CID 161008621) is 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide is Cc1c(Cl)cccc1-c1cc(CCC(O)c2ccc(S(N)(=O)=O)cc2)nc(N)n1.
What is the InChIKey of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide?
The InChIKey is XPMHDUASQWAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-12-16(3-2-4-17(12)21)18-11-14(24-20(22)25-18)7-10-19(26)13-5-8-15(9-6-13)29(23,27)28/h2-6,8-9,11,19,26H,7,10H2,1H3,(H2,22,24,25)(H2,23,27,28).
What are the key properties of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide?
4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]-1-hydroxypropyl]benzenesulfonamide is sourced from PubChem (CID 161008621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).