4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride

C75H116Cl3N19O14S2 — CID 158449856

IUPAC4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3S(C)(=O)=O)ncc2[N+](=O)[O-])CC1.CCN(C(C)C)C(C)C.CS(=O)(=O)c1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.Cc1ccccc1CN.Cl.Cl
InChIInChI=1S/C24H34N6O6S.C19H26N6O4S.C16H24ClN5O4.C8H11N.C8H19N.2ClH/c1-24(2,3)36-23(31)28-18-11-9-16(10-12-18)13-25-21-19(30(32)33)15-27-22(29-21)26-14-17-7-5-6-8-20(17)37(4,34)35;1-30(28,29)17-5-3-2-4-14(17)11-22-19-23-12-16(25(26)27)18(24-19)21-10-13-6-8-15(20)9-7-13;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;1-7-4-2-3-5-8(7)6-9;1-6-9(7(2)3)8(4)5;;/h5-8,15-16,18H,9-14H2,1-4H3,(H,28,31)(H2,25,26,27,29);2-5,12-13,15H,6-11,20H2,1H3,(H2,21,22,23,24);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);2-5H,6,9H2,1H3;7-8H,6H2,1-5H3;2*1H
InChIKeyXGQBYQPOPWWGTK-UHFFFAOYSA-N
MW1678.36 g/mol
LogP14.18
Rot. Bonds26

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride (PubChem CID 158449856) has the molecular formula C75H116Cl3N19O14S2 and a molecular weight of 1678.36 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride
PubChem CID158449856
Molecular FormulaC75H116Cl3N19O14S2
Molecular Weight1678.36 g/mol
Exact Mass1675.75
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3S(C)(=O)=O)ncc2[N+](=O)[O-])CC1.CCN(C(C)C)C(C)C.CS(=O)(=O)c1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.Cc1ccccc1CN.Cl.Cl
InChIInChI=1S/C24H34N6O6S.C19H26N6O4S.C16H24ClN5O4.C8H11N.C8H19N.2ClH/c1-24(2,3)36-23(31)28-18-11-9-16(10-12-18)13-25-21-19(30(32)33)15-27-22(29-21)26-14-17-7-5-6-8-20(17)37(4,34)35;1-30(28,29)17-5-3-2-4-14(17)11-22-19-23-12-16(25(26)27)18(24-19)21-10-13-6-8-15(20)9-7-13;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;1-7-4-2-3-5-8(7)6-9;1-6-9(7(2)3)8(4)5;;/h5-8,15-16,18H,9-14H2,1-4H3,(H,28,31)(H2,25,26,27,29);2-5,12-13,15H,6-11,20H2,1H3,(H2,21,22,23,24);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);2-5H,6,9H2,1H3;7-8H,6H2,1-5H3;2*1H
InChIKeyXGQBYQPOPWWGTK-UHFFFAOYSA-N
XLogP14.18
TPSA467.13 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.36
LogP ≤ 514.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride (CID 158449856) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride is CC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3S(C)(=O)=O)ncc2[N+](=O)[O-])CC1.CCN(C(C)C)C(C)C.CS(=O)(=O)c1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.Cc1ccccc1CN.Cl.Cl.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride?
The InChIKey is XGQBYQPOPWWGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6S.C19H26N6O4S.C16H24ClN5O4.C8H11N.C8H19N.2ClH/c1-24(2,3)36-23(31)28-18-11-9-16(10-12-18)13-25-21-19(30(32)33)15-27-22(29-21)26-14-17-7-5-6-8-20(17)37(4,34)35;1-30(28,29)17-5-3-2-4-14(17)11-22-19-23-12-16(25(26)27)18(24-19)21-10-13-6-8-15(20)9-7-13;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;1-7-4-2-3-5-8(7)6-9;1-6-9(7(2)3)8(4)5;;/h5-8,15-16,18H,9-14H2,1-4H3,(H,28,31)(H2,25,26,27,29);2-5,12-13,15H,6-11,20H2,1H3,(H2,21,22,23,24);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);2-5H,6,9H2,1H3;7-8H,6H2,1-5H3;2*1H.
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride?
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride has a molecular weight of 1678.36 g/mol, XLogP of 14.18, 26 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylsulfonylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(2-methylsulfonylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;N-ethyl-N-propan-2-ylpropan-2-amine;(2-methylphenyl)methanamine;dihydrochloride is sourced from PubChem (CID 158449856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).