5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine

C60H71Cl6N15O6S3 — CID 158914330

IUPAC5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine
SMILESCCS(=O)(=O)c1ccccc1N.CCS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl.CN1CCN(Cc2ccc(N)cc2)CC1.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C24H29ClN6O2S.C12H11Cl2N3O2S.C12H19N3.C8H11NO2S.C4HCl3N2/c1-3-34(32,33)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-31-14-12-30(2)13-15-31;1-2-20(18,19)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-2-12(10,11)8-6-4-3-5-7(8)9;5-2-1-8-4(7)9-3(2)6/h4-11,16H,3,12-15,17H2,1-2H3,(H2,26,27,28,29);3-7H,2H2,1H3,(H,15,16,17);2-5H,6-10,13H2,1H3;3-6H,2,9H2,1H3;1H
InChIKeyJHASBMYXZRVDCW-UHFFFAOYSA-N
MW1407.25 g/mol
LogP11.99
Rot. Bonds16

About 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine

5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine (PubChem CID 158914330) has the molecular formula C60H71Cl6N15O6S3 and a molecular weight of 1407.25 g/mol. Its IUPAC name is 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine.

Molecular Properties

Compound Name5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine
PubChem CID158914330
Molecular FormulaC60H71Cl6N15O6S3
Molecular Weight1407.25 g/mol
Exact Mass1403.30
IUPAC Name5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine
SMILESCCS(=O)(=O)c1ccccc1N.CCS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl.CN1CCN(Cc2ccc(N)cc2)CC1.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C24H29ClN6O2S.C12H11Cl2N3O2S.C12H19N3.C8H11NO2S.C4HCl3N2/c1-3-34(32,33)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-31-14-12-30(2)13-15-31;1-2-20(18,19)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-2-12(10,11)8-6-4-3-5-7(8)9;5-2-1-8-4(7)9-3(2)6/h4-11,16H,3,12-15,17H2,1-2H3,(H2,26,27,28,29);3-7H,2H2,1H3,(H,15,16,17);2-5H,6-10,13H2,1H3;3-6H,2,9H2,1H3;1H
InChIKeyJHASBMYXZRVDCW-UHFFFAOYSA-N
XLogP11.99
TPSA280.85 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.25
LogP ≤ 511.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;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

5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine
CID 71717135
2-[7-[[7-(3-chloro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]-N,N-dimethylethanesulfonamide;7-(3-chloro-2-pyridinyl)-N-[4,4-dimethyl-2-(2-methylsulfonylethyl)-1,3-dihydroisoquinolin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;N,N-diethyl-4-[7-[[7-(3-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]butane-1-sulfonamide;2-[4,4-dimethyl-7-[[7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-1,3-dihydroisoquinolin-2-yl]ethanesulfonamide;N-[2-(3-ethylsulfonylpropyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]-7-(3-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 157870358
5-chloro-2-[[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
CID 58235832
5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235898
5-chloro-2-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 89773138
5-methyl-2-N-[4-[4-[4-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylbutyl]piperazin-1-yl]phenyl]-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 91380238
sodium;2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;1-fluoro-2-nitrobenzene;hydride;3-nitroaniline;1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene;2-propan-2-ylsulfonylaniline;2,4,5-trichloropyrimidine
CID 157253324
2-N-[(3-aminophenyl)methyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 157306229
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide;2-N-tert-butyl-4-N-[3-(cyclohexylmethylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(2-methylpropylsulfonyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 157568712
5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 157696060
2-N-[5-amino-2-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 157756016

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine?
The IUPAC name of 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine (CID 158914330) is 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine.
What is the SMILES notation for 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine?
The canonical SMILES for 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine is CCS(=O)(=O)c1ccccc1N.CCS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl.CN1CCN(Cc2ccc(N)cc2)CC1.Clc1ncc(Cl)c(Cl)n1.
What is the InChIKey of 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine?
The InChIKey is JHASBMYXZRVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2S.C12H11Cl2N3O2S.C12H19N3.C8H11NO2S.C4HCl3N2/c1-3-34(32,33)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-31-14-12-30(2)13-15-31;1-2-20(18,19)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-2-12(10,11)8-6-4-3-5-7(8)9;5-2-1-8-4(7)9-3(2)6/h4-11,16H,3,12-15,17H2,1-2H3,(H2,26,27,28,29);3-7H,2H2,1H3,(H,15,16,17);2-5H,6-10,13H2,1H3;3-6H,2,9H2,1H3;1H.
What are the key properties of 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine?
5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine has a molecular weight of 1407.25 g/mol, XLogP of 11.99, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;4-[(4-methylpiperazin-1-yl)methyl]aniline;2,4,5-trichloropyrimidine is sourced from PubChem (CID 158914330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).