N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine

C81H111Cl2N27O10 — CID 161069203

IUPACN-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(=O)N(C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.CN(C)c1ccc(Cl)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.CN(C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1Cl.NC1CCC(CNc2nc(NCc3ccc4c(c3)CCO4)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H29N7O3.2C20H28ClN7O2.C20H26N6O3/c1-14(29)27(2)18-5-3-4-16(10-18)12-24-21-25-13-19(28(30)31)20(26-21)23-11-15-6-8-17(22)9-7-15;1-27(2)16-7-8-17(21)14(9-16)11-24-20-25-12-18(28(29)30)19(26-20)23-10-13-3-5-15(22)6-4-13;1-27(2)16-5-3-4-14(18(16)21)11-24-20-25-12-17(28(29)30)19(26-20)23-10-13-6-8-15(22)9-7-13;21-16-4-1-13(2-5-16)10-22-19-17(26(27)28)12-24-20(25-19)23-11-14-3-6-18-15(9-14)7-8-29-18/h3-5,10,13,15,17H,6-9,11-12,22H2,1-2H3,(H2,23,24,25,26);7-9,12-13,15H,3-6,10-11,22H2,1-2H3,(H2,23,24,25,26);3-5,12-13,15H,6-11,22H2,1-2H3,(H2,23,24,25,26);3,6,9,12-13,16H,1-2,4-5,7-8,10-11,21H2,(H2,22,23,24,25)
InChIKeyUEKXPDXQIXEOPO-UHFFFAOYSA-N
MW1693.86 g/mol
LogP13.06
Rot. Bonds31

About N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine

N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 161069203) has the molecular formula C81H111Cl2N27O10 and a molecular weight of 1693.86 g/mol. Its IUPAC name is N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound NameN-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine
PubChem CID161069203
Molecular FormulaC81H111Cl2N27O10
Molecular Weight1693.86 g/mol
Exact Mass1691.84
IUPAC NameN-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(=O)N(C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.CN(C)c1ccc(Cl)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.CN(C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1Cl.NC1CCC(CNc2nc(NCc3ccc4c(c3)CCO4)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H29N7O3.2C20H28ClN7O2.C20H26N6O3/c1-14(29)27(2)18-5-3-4-16(10-18)12-24-21-25-13-19(28(30)31)20(26-21)23-11-15-6-8-17(22)9-7-15;1-27(2)16-7-8-17(21)14(9-16)11-24-20-25-12-18(28(29)30)19(26-20)23-10-13-3-5-15(22)6-4-13;1-27(2)16-5-3-4-14(18(16)21)11-24-20-25-12-17(28(29)30)19(26-20)23-10-13-6-8-15(22)9-7-13;21-16-4-1-13(2-5-16)10-22-19-17(26(27)28)12-24-20(25-19)23-11-14-3-6-18-15(9-14)7-8-29-18/h3-5,10,13,15,17H,6-9,11-12,22H2,1-2H3,(H2,23,24,25,26);7-9,12-13,15H,3-6,10-11,22H2,1-2H3,(H2,23,24,25,26);3-5,12-13,15H,6-11,22H2,1-2H3,(H2,23,24,25,26);3,6,9,12-13,16H,1-2,4-5,7-8,10-11,21H2,(H2,22,23,24,25)
InChIKeyUEKXPDXQIXEOPO-UHFFFAOYSA-N
XLogP13.06
TPSA512.02 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001693.86
LogP ≤ 513.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'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 N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine (CID 161069203) is N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine is CC(=O)N(C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.CN(C)c1ccc(Cl)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.CN(C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1Cl.NC1CCC(CNc2nc(NCc3ccc4c(c3)CCO4)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is UEKXPDXQIXEOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3.2C20H28ClN7O2.C20H26N6O3/c1-14(29)27(2)18-5-3-4-16(10-18)12-24-21-25-13-19(28(30)31)20(26-21)23-11-15-6-8-17(22)9-7-15;1-27(2)16-7-8-17(21)14(9-16)11-24-20-25-12-18(28(29)30)19(26-20)23-10-13-3-5-15(22)6-4-13;1-27(2)16-5-3-4-14(18(16)21)11-24-20-25-12-17(28(29)30)19(26-20)23-10-13-6-8-15(22)9-7-13;21-16-4-1-13(2-5-16)10-22-19-17(26(27)28)12-24-20(25-19)23-11-14-3-6-18-15(9-14)7-8-29-18/h3-5,10,13,15,17H,6-9,11-12,22H2,1-2H3,(H2,23,24,25,26);7-9,12-13,15H,3-6,10-11,22H2,1-2H3,(H2,23,24,25,26);3-5,12-13,15H,6-11,22H2,1-2H3,(H2,23,24,25,26);3,6,9,12-13,16H,1-2,4-5,7-8,10-11,21H2,(H2,22,23,24,25).
What are the key properties of N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine?
N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 1693.86 g/mol, XLogP of 13.06, 31 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 161069203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).