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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline

C79H79Cl5N20O13S4 — CID 161417071

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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline
SMILESC=CC(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22ClN5O3S.C19H18ClN5O4S.C19H20ClN5O2S.C13H13Cl2N3O2S.C6H6N2O2/c1-4-20(29)25-15-8-7-9-16(12-15)26-22-24-13-17(23)21(28-22)27-18-10-5-6-11-19(18)32(30,31)14(2)3;1-12(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;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/h4-14H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28);3-12H,1-2H3,(H2,21,22,23,24);3-12H,21H2,1-2H3,(H2,22,23,24,25);3-8H,1-2H3,(H,16,17,18);1-4H,7H2
InChIKeyVWFKWZIYORJVBU-UHFFFAOYSA-N
MW1822.16 g/mol
LogP18.90
Rot. Bonds26

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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline

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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline (PubChem CID 161417071) has the molecular formula C79H79Cl5N20O13S4 and a molecular weight of 1822.16 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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline.

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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline
PubChem CID161417071
Molecular FormulaC79H79Cl5N20O13S4
Molecular Weight1822.16 g/mol
Exact Mass1818.35
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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline
SMILESC=CC(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22ClN5O3S.C19H18ClN5O4S.C19H20ClN5O2S.C13H13Cl2N3O2S.C6H6N2O2/c1-4-20(29)25-15-8-7-9-16(12-15)26-22-24-13-17(23)21(28-22)27-18-10-5-6-11-19(18)32(30,31)14(2)3;1-12(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;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/h4-14H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28);3-12H,1-2H3,(H2,21,22,23,24);3-12H,21H2,1-2H3,(H2,22,23,24,25);3-8H,1-2H3,(H,16,17,18);1-4H,7H2
InChIKeyVWFKWZIYORJVBU-UHFFFAOYSA-N
XLogP18.90
TPSA491.31 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.16
LogP ≤ 518.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline with MolForge

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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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline?
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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline (CID 161417071) 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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline.
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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline?
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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline is C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(N)c2)ncc1Cl.CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.Nc1cccc([N+](=O)[O-])c1.
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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline?
The InChIKey is VWFKWZIYORJVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S.C19H18ClN5O4S.C19H20ClN5O2S.C13H13Cl2N3O2S.C6H6N2O2/c1-4-20(29)25-15-8-7-9-16(12-15)26-22-24-13-17(23)21(28-22)27-18-10-5-6-11-19(18)32(30,31)14(2)3;1-12(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;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/h4-14H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28);3-12H,1-2H3,(H2,21,22,23,24);3-12H,21H2,1-2H3,(H2,22,23,24,25);3-8H,1-2H3,(H,16,17,18);1-4H,7H2.
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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline?
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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline has a molecular weight of 1822.16 g/mol, XLogP of 18.90, 26 rotatable bonds, 10 hydrogen bond donors, and 30 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;N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;3-nitroaniline is sourced from PubChem (CID 161417071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).