N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine

C12H18N4O2 — CID 63243364

IUPACN-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine
SMILESCC1CCC(CNc2ncc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H18N4O2/c1-9-2-4-10(5-3-9)6-13-12-14-7-11(8-15-12)16(17)18/h7-10H,2-6H2,1H3,(H,13,14,15)
InChIKeyPVFRGXMMLZHCJC-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.62
Rot. Bonds4

About N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine

N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 63243364) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine
PubChem CID63243364
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine
SMILESCC1CCC(CNc2ncc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H18N4O2/c1-9-2-4-10(5-3-9)6-13-12-14-7-11(8-15-12)16(17)18/h7-10H,2-6H2,1H3,(H,13,14,15)
InChIKeyPVFRGXMMLZHCJC-UHFFFAOYSA-N
XLogP2.62
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine (CID 63243364) is N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine is CC1CCC(CNc2ncc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is PVFRGXMMLZHCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-2-4-10(5-3-9)6-13-12-14-7-11(8-15-12)16(17)18/h7-10H,2-6H2,1H3,(H,13,14,15).
What are the key properties of N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine?
N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 250.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 63243364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).