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

C38H38Cl2N10O6S2 — CID 159948548

IUPAC2-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
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C19H18ClN5O4S.C19H20ClN5O2S/c1-12(2)30(28,29)17-9-4-3-8-16(17)23-18-15(20)11-21-19(24-18)22-13-6-5-7-14(10-13)25(26)27;1-12(2)28(26,27)17-9-4-3-8-16(17)24-18-15(20)11-22-19(25-18)23-14-7-5-6-13(21)10-14/h3-12H,1-2H3,(H2,21,22,23,24);3-12H,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyOBUPEEGPTIEYQO-UHFFFAOYSA-N
MW865.83 g/mol
LogP9.09
Rot. Bonds13

About 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-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 (PubChem CID 159948548) has the molecular formula C38H38Cl2N10O6S2 and a molecular weight of 865.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159948548
Molecular FormulaC38H38Cl2N10O6S2
Molecular Weight865.83 g/mol
Exact Mass864.18
IUPAC Name2-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
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C19H18ClN5O4S.C19H20ClN5O2S/c1-12(2)30(28,29)17-9-4-3-8-16(17)23-18-15(20)11-21-19(24-18)22-13-6-5-7-14(10-13)25(26)27;1-12(2)28(26,27)17-9-4-3-8-16(17)24-18-15(20)11-22-19(25-18)23-14-7-5-6-13(21)10-14/h3-12H,1-2H3,(H2,21,22,23,24);3-12H,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyOBUPEEGPTIEYQO-UHFFFAOYSA-N
XLogP9.09
TPSA237.12 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.83
LogP ≤ 59.09
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 159948548) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.
What is the InChIKey of 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?
The InChIKey is OBUPEEGPTIEYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S.C19H20ClN5O2S/c1-12(2)30(28,29)17-9-4-3-8-16(17)23-18-15(20)11-21-19(24-18)22-13-6-5-7-14(10-13)25(26)27;1-12(2)28(26,27)17-9-4-3-8-16(17)24-18-15(20)11-22-19(25-18)23-14-7-5-6-13(21)10-14/h3-12H,1-2H3,(H2,21,22,23,24);3-12H,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 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-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 has a molecular weight of 865.83 g/mol, XLogP of 9.09, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159948548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).