6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide

C61H76Br3F3N18O8 — CID 87924211

IUPAC6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)NC1CCC(CNc2nc(NCc3cccc(Br)c3C)ncc2[N+](=O)[O-])CC1.Cc1c(Br)cccc1CNc1nc(N)c([N+](=O)[O-])c(CC2CCC(N)CC2)n1.Cc1c(Br)cccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(NC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C21H24BrF3N6O3.C21H27BrN6O3.C19H25BrN6O2/c1-12-14(3-2-4-16(12)22)10-27-20-28-11-17(31(33)34)18(30-20)26-9-13-5-7-15(8-6-13)29-19(32)21(23,24)25;1-13-16(4-3-5-18(13)22)11-24-21-25-12-19(28(30)31)20(27-21)23-10-15-6-8-17(9-7-15)26-14(2)29;1-11-13(3-2-4-15(11)20)10-23-19-24-16(17(26(27)28)18(22)25-19)9-12-5-7-14(21)8-6-12/h2-4,11,13,15H,5-10H2,1H3,(H,29,32)(H2,26,27,28,30);3-5,12,15,17H,6-11H2,1-2H3,(H,26,29)(H2,23,24,25,27);2-4,12,14H,5-10,21H2,1H3,(H3,22,23,24,25)
InChIKeyHUZAXZYUGLRPFG-UHFFFAOYSA-N
MW1486.10 g/mol
LogP12.60
Rot. Bonds22

About 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide

6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 87924211) has the molecular formula C61H76Br3F3N18O8 and a molecular weight of 1486.10 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID87924211
Molecular FormulaC61H76Br3F3N18O8
Molecular Weight1486.10 g/mol
Exact Mass1482.36
IUPAC Name6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)NC1CCC(CNc2nc(NCc3cccc(Br)c3C)ncc2[N+](=O)[O-])CC1.Cc1c(Br)cccc1CNc1nc(N)c([N+](=O)[O-])c(CC2CCC(N)CC2)n1.Cc1c(Br)cccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(NC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C21H24BrF3N6O3.C21H27BrN6O3.C19H25BrN6O2/c1-12-14(3-2-4-16(12)22)10-27-20-28-11-17(31(33)34)18(30-20)26-9-13-5-7-15(8-6-13)29-19(32)21(23,24)25;1-13-16(4-3-5-18(13)22)11-24-21-25-12-19(28(30)31)20(27-21)23-10-15-6-8-17(9-7-15)26-14(2)29;1-11-13(3-2-4-15(11)20)10-23-19-24-16(17(26(27)28)18(22)25-19)9-12-5-7-14(21)8-6-12/h2-4,11,13,15H,5-10H2,1H3,(H,29,32)(H2,26,27,28,30);3-5,12,15,17H,6-11H2,1-2H3,(H,26,29)(H2,23,24,25,27);2-4,12,14H,5-10,21H2,1H3,(H3,22,23,24,25)
InChIKeyHUZAXZYUGLRPFG-UHFFFAOYSA-N
XLogP12.60
TPSA377.15 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.10
LogP ≤ 512.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide (CID 87924211) is 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide is CC(=O)NC1CCC(CNc2nc(NCc3cccc(Br)c3C)ncc2[N+](=O)[O-])CC1.Cc1c(Br)cccc1CNc1nc(N)c([N+](=O)[O-])c(CC2CCC(N)CC2)n1.Cc1c(Br)cccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(NC(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is HUZAXZYUGLRPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrF3N6O3.C21H27BrN6O3.C19H25BrN6O2/c1-12-14(3-2-4-16(12)22)10-27-20-28-11-17(31(33)34)18(30-20)26-9-13-5-7-15(8-6-13)29-19(32)21(23,24)25;1-13-16(4-3-5-18(13)22)11-24-21-25-12-19(28(30)31)20(27-21)23-10-15-6-8-17(9-7-15)26-14(2)29;1-11-13(3-2-4-15(11)20)10-23-19-24-16(17(26(27)28)18(22)25-19)9-12-5-7-14(21)8-6-12/h2-4,11,13,15H,5-10H2,1H3,(H,29,32)(H2,26,27,28,30);3-5,12,15,17H,6-11H2,1-2H3,(H,26,29)(H2,23,24,25,27);2-4,12,14H,5-10,21H2,1H3,(H3,22,23,24,25).
What are the key properties of 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide?
6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 1486.10 g/mol, XLogP of 12.60, 22 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromo-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;N-[4-[[[2-[(3-bromo-2-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87924211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).