5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine

C13H15ClN4O2S — CID 58748506

IUPAC5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccccc1Nc1nc(NC)ncc1Cl
InChIInChI=1S/C13H15ClN4O2S/c1-3-21(19,20)11-7-5-4-6-10(11)17-12-9(14)8-16-13(15-2)18-12/h4-8H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyHCOFPVUXRXERKJ-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.71
Rot. Bonds5

About 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine

5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 58748506) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID58748506
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccccc1Nc1nc(NC)ncc1Cl
InChIInChI=1S/C13H15ClN4O2S/c1-3-21(19,20)11-7-5-4-6-10(11)17-12-9(14)8-16-13(15-2)18-12/h4-8H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyHCOFPVUXRXERKJ-UHFFFAOYSA-N
XLogP2.71
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-N-methyl-4-N-(2-pentan-3-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58748507
4-N-(2-bromophenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
CID 80760837
2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
CID 172857647
N-[5-chloro-4-(2-cyclopentylsulfonylanilino)pyrimidin-2-yl]hydroxylamine
CID 143003266
2,5-dichloro-N-[2-(N,S-dimethylsulfonimidoyl)phenyl]pyrimidin-4-amine
CID 163444806
5-chloro-4-N-[(2-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80785478
2,5-dichloro-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine
CID 126685422
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 139568550
5-chloro-4-N-(2,3-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80754901
5-chloro-2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134135463
(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 164615089

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine (CID 58748506) is 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine is CCS(=O)(=O)c1ccccc1Nc1nc(NC)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is HCOFPVUXRXERKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-3-21(19,20)11-7-5-4-6-10(11)17-12-9(14)8-16-13(15-2)18-12/h4-8H,3H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine?
5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 326.81 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 58748506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).