4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine

C40H54Cl2N12O4 — CID 159943213

IUPAC4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1.NCC1CCCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C21H29ClN6O2.C19H25ClN6O2/c1-27(2)14-16-9-7-15(8-10-16)11-23-20-19(28(29)30)13-25-21(26-20)24-12-17-5-3-4-6-18(17)22;20-16-7-2-1-6-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-5-3-4-13(8-14)9-21/h3-6,13,15-16H,7-12,14H2,1-2H3,(H2,23,24,25,26);1-2,6-7,12-14H,3-5,8-11,21H2,(H2,22,23,24,25)
InChIKeyOBDRWCAKXRABFD-UHFFFAOYSA-N
MW837.86 g/mol
LogP8.26
Rot. Bonds17

About 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine

4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 159943213) has the molecular formula C40H54Cl2N12O4 and a molecular weight of 837.86 g/mol. Its IUPAC name is 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID159943213
Molecular FormulaC40H54Cl2N12O4
Molecular Weight837.86 g/mol
Exact Mass836.38
IUPAC Name4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1.NCC1CCCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C21H29ClN6O2.C19H25ClN6O2/c1-27(2)14-16-9-7-15(8-10-16)11-23-20-19(28(29)30)13-25-21(26-20)24-12-17-5-3-4-6-18(17)22;20-16-7-2-1-6-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-5-3-4-13(8-14)9-21/h3-6,13,15-16H,7-12,14H2,1-2H3,(H2,23,24,25,26);1-2,6-7,12-14H,3-5,8-11,21H2,(H2,22,23,24,25)
InChIKeyOBDRWCAKXRABFD-UHFFFAOYSA-N
XLogP8.26
TPSA215.22 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.86
LogP ≤ 58.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 159943213) is 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine is CN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1.NCC1CCCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])C1.
What is the InChIKey of 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is OBDRWCAKXRABFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O2.C19H25ClN6O2/c1-27(2)14-16-9-7-15(8-10-16)11-23-20-19(28(29)30)13-25-21(26-20)24-12-17-5-3-4-6-18(17)22;20-16-7-2-1-6-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-5-3-4-13(8-14)9-21/h3-6,13,15-16H,7-12,14H2,1-2H3,(H2,23,24,25,26);1-2,6-7,12-14H,3-5,8-11,21H2,(H2,22,23,24,25).
What are the key properties of 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 837.86 g/mol, XLogP of 8.26, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 159943213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).