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;3-nitroaniline

C38H37Cl3N10O8S2 — CID 161336860

IUPAC5-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;3-nitroaniline
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN5O4S.C13H13Cl2N3O2S.C6H6N2O2/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;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;7-5-2-1-3-6(4-5)8(9)10/h3-12H,1-2H3,(H2,21,22,23,24);3-8H,1-2H3,(H,16,17,18);1-4H,7H2
InChIKeyVMDLKMWIXJYELT-UHFFFAOYSA-N
MW932.27 g/mol
LogP9.59
Rot. Bonds12

About 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;3-nitroaniline

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;3-nitroaniline (PubChem CID 161336860) has the molecular formula C38H37Cl3N10O8S2 and a molecular weight of 932.27 g/mol. Its IUPAC name is 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;3-nitroaniline.

Molecular Properties

Compound Name5-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;3-nitroaniline
PubChem CID161336860
Molecular FormulaC38H37Cl3N10O8S2
Molecular Weight932.27 g/mol
Exact Mass930.13
IUPAC Name5-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;3-nitroaniline
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN5O4S.C13H13Cl2N3O2S.C6H6N2O2/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;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;7-5-2-1-3-6(4-5)8(9)10/h3-12H,1-2H3,(H2,21,22,23,24);3-8H,1-2H3,(H,16,17,18);1-4H,7H2
InChIKeyVMDLKMWIXJYELT-UHFFFAOYSA-N
XLogP9.59
TPSA268.23 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.27
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 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;3-nitroaniline?
The IUPAC name of 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;3-nitroaniline (CID 161336860) is 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;3-nitroaniline.
What is the SMILES notation for 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;3-nitroaniline?
The canonical SMILES for 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;3-nitroaniline is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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;3-nitroaniline?
The InChIKey is VMDLKMWIXJYELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S.C13H13Cl2N3O2S.C6H6N2O2/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;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;7-5-2-1-3-6(4-5)8(9)10/h3-12H,1-2H3,(H2,21,22,23,24);3-8H,1-2H3,(H,16,17,18);1-4H,7H2.
What are the key properties of 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;3-nitroaniline?
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;3-nitroaniline has a molecular weight of 932.27 g/mol, XLogP of 9.59, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-nitroaniline is sourced from PubChem (CID 161336860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).