2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine

C27H31Cl5N6O4S2 — CID 158384949

IUPAC2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine
SMILESC.CC(C)S(=O)(=O)c1ccccc1N.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C13H13Cl2N3O2S.C9H13NO2S.C4HCl3N2.CH4/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-7(2)13(11,12)9-6-4-3-5-8(9)10;5-2-1-8-4(7)9-3(2)6;/h3-8H,1-2H3,(H,16,17,18);3-7H,10H2,1-2H3;1H;1H4
InChIKeyGWGIKFFUWRUYTA-UHFFFAOYSA-N
MW744.98 g/mol
LogP8.23
Rot. Bonds6

About 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine

2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine (PubChem CID 158384949) has the molecular formula C27H31Cl5N6O4S2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine.

Molecular Properties

Compound Name2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine
PubChem CID158384949
Molecular FormulaC27H31Cl5N6O4S2
Molecular Weight744.98 g/mol
Exact Mass742.03
IUPAC Name2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine
SMILESC.CC(C)S(=O)(=O)c1ccccc1N.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C13H13Cl2N3O2S.C9H13NO2S.C4HCl3N2.CH4/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-7(2)13(11,12)9-6-4-3-5-8(9)10;5-2-1-8-4(7)9-3(2)6;/h3-8H,1-2H3,(H,16,17,18);3-7H,10H2,1-2H3;1H;1H4
InChIKeyGWGIKFFUWRUYTA-UHFFFAOYSA-N
XLogP8.23
TPSA157.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bisanilinopyrimidine, 9d
CID 70702151
(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
CID 118722213
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 118722226
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide
CID 118722228
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
2-((5-chloro-2-((4-(methyl(1-methylpiperidin-4-yl)amino)phenyl)amino)pyrimidin-4-yl)amino)-N,N-dimethylbenzenesulfonamide
CID 66576947
3-((6-((5-Chloropyridin-2-yl)amino)pyrimidin-4-yl)amino)-4-(ethylsulfonyl)-N-methylbenzenesulfonamide
CID 68304261
3-((6-((5-chloropyridin-2-yl)amino)pyrimidin-4-yl)amino)-N-methyl-4-(methylsulfonyl)benzenesulfonamide
CID 68305023
4-tert-butylsulfonyl-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 68305269
3-((6-((5-chloropyridin-2-yl)amino)pyrimidin-4-yl)amino)-4-(isopropylsulfonyl)-N-methylbenzenesulfonamide
CID 68305303
5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine
CID 71717135
Somcl-12-81
CID 77461036

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine?
The IUPAC name of 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine (CID 158384949) is 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine.
What is the SMILES notation for 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine?
The canonical SMILES for 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine is C.CC(C)S(=O)(=O)c1ccccc1N.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.Clc1ncc(Cl)c(Cl)n1.
What is the InChIKey of 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine?
The InChIKey is GWGIKFFUWRUYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2S.C9H13NO2S.C4HCl3N2.CH4/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-7(2)13(11,12)9-6-4-3-5-8(9)10;5-2-1-8-4(7)9-3(2)6;/h3-8H,1-2H3,(H,16,17,18);3-7H,10H2,1-2H3;1H;1H4.
What are the key properties of 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine?
2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine has a molecular weight of 744.98 g/mol, XLogP of 8.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;methane;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine is sourced from PubChem (CID 158384949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).