6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C18H23ClN6O2 — CID 69058129

IUPAC6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2Cl)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23ClN6O2/c19-14-4-2-1-3-12(14)10-22-18-23-15(16(25(26)27)17(21)24-18)9-11-5-7-13(20)8-6-11/h1-4,11,13H,5-10,20H2,(H3,21,22,23,24)
InChIKeyQOVVDWGXEAKIKB-UHFFFAOYSA-N
MW390.88 g/mol
LogP3.29
Rot. Bonds6

About 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 69058129) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID69058129
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccccc2Cl)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23ClN6O2/c19-14-4-2-1-3-12(14)10-22-18-23-15(16(25(26)27)17(21)24-18)9-11-5-7-13(20)8-6-11/h1-4,11,13H,5-10,20H2,(H3,21,22,23,24)
InChIKeyQOVVDWGXEAKIKB-UHFFFAOYSA-N
XLogP3.29
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 69058129) is 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(NCc2ccccc2Cl)nc(CC2CCC(N)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is QOVVDWGXEAKIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c19-14-4-2-1-3-12(14)10-22-18-23-15(16(25(26)27)17(21)24-18)9-11-5-7-13(20)8-6-11/h1-4,11,13H,5-10,20H2,(H3,21,22,23,24).
What are the key properties of 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 390.88 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 69058129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).