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

C19H26N6O2 — CID 69061239

IUPAC6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1ccccc1CNc1nc(N)c([N+](=O)[O-])c(CC2CCC(N)CC2)n1
InChIInChI=1S/C19H26N6O2/c1-12-4-2-3-5-14(12)11-22-19-23-16(17(25(26)27)18(21)24-19)10-13-6-8-15(20)9-7-13/h2-5,13,15H,6-11,20H2,1H3,(H3,21,22,23,24)
InChIKeyWPZAHBKFTMAOOV-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.95
Rot. Bonds6

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

6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 69061239) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID69061239
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1ccccc1CNc1nc(N)c([N+](=O)[O-])c(CC2CCC(N)CC2)n1
InChIInChI=1S/C19H26N6O2/c1-12-4-2-3-5-14(12)11-22-19-23-16(17(25(26)27)18(21)24-19)10-13-6-8-15(20)9-7-13/h2-5,13,15H,6-11,20H2,1H3,(H3,21,22,23,24)
InChIKeyWPZAHBKFTMAOOV-UHFFFAOYSA-N
XLogP2.95
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.95
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-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 69061239) is 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is Cc1ccccc1CNc1nc(N)c([N+](=O)[O-])c(CC2CCC(N)CC2)n1.
What is the InChIKey of 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is WPZAHBKFTMAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-12-4-2-3-5-14(12)11-22-19-23-16(17(25(26)27)18(21)24-19)10-13-6-8-15(20)9-7-13/h2-5,13,15H,6-11,20H2,1H3,(H3,21,22,23,24).
What are the key properties of 6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 370.46 g/mol, XLogP of 2.95, 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-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 69061239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).