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

C40H42Cl2N10O6S2 — CID 157306229

IUPAC2-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
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(NCc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(NCc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C20H20ClN5O4S.C20H22ClN5O2S/c1-13(2)31(29,30)18-9-4-3-8-17(18)24-19-16(21)12-23-20(25-19)22-11-14-6-5-7-15(10-14)26(27)28;1-13(2)29(27,28)18-9-4-3-8-17(18)25-19-16(21)12-24-20(26-19)23-11-14-6-5-7-15(22)10-14/h3-10,12-13H,11H2,1-2H3,(H2,22,23,24,25);3-10,12-13H,11,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyBCMUWYACOUSEBV-UHFFFAOYSA-N
MW893.88 g/mol
LogP8.83
Rot. Bonds15

About 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

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 (PubChem CID 157306229) has the molecular formula C40H42Cl2N10O6S2 and a molecular weight of 893.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157306229
Molecular FormulaC40H42Cl2N10O6S2
Molecular Weight893.88 g/mol
Exact Mass892.21
IUPAC Name2-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
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(NCc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(NCc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C20H20ClN5O4S.C20H22ClN5O2S/c1-13(2)31(29,30)18-9-4-3-8-17(18)24-19-16(21)12-23-20(25-19)22-11-14-6-5-7-15(10-14)26(27)28;1-13(2)29(27,28)18-9-4-3-8-17(18)25-19-16(21)12-24-20(26-19)23-11-14-6-5-7-15(22)10-14/h3-10,12-13H,11H2,1-2H3,(H2,22,23,24,25);3-10,12-13H,11,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyBCMUWYACOUSEBV-UHFFFAOYSA-N
XLogP8.83
TPSA237.12 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.88
LogP ≤ 58.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134138765
5-chloro-2-(4-piperidin-1-ylcyclohexyl)-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
CID 177378175
5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59737605
5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 154638110
5-chloro-2-N-(4-fluoro-2-methyl-5-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 159438386
2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 175769946
6-Chloro-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
CID 44480519
N-{3-[(2,5-Dichloropyrimidin-4-yl)amino]benzyl}-3-nitrobenzenesulfonamide
CID 57961735
2,5-dichloro-N-[3-[2-(3-nitrophenyl)ethylsulfanyl]phenyl]pyrimidin-4-amine
CID 57962024
2,5-dichloro-N-[3-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]phenyl]pyrimidin-4-amine
CID 57962173
2,5-dichloro-N-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]pyrimidin-4-amine
CID 57962464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)S(=O)(=O)c1ccccc1Nc1nc(NCc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(NCc2cccc([N+](=O)[O-])c2)ncc1Cl.
What is the InChIKey of 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?
The InChIKey is BCMUWYACOUSEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4S.C20H22ClN5O2S/c1-13(2)31(29,30)18-9-4-3-8-17(18)24-19-16(21)12-23-20(25-19)22-11-14-6-5-7-15(10-14)26(27)28;1-13(2)29(27,28)18-9-4-3-8-17(18)25-19-16(21)12-24-20(26-19)23-11-14-6-5-7-15(22)10-14/h3-10,12-13H,11H2,1-2H3,(H2,22,23,24,25);3-10,12-13H,11,22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 893.88 g/mol, XLogP of 8.83, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157306229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).