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

C12H17ClN4O2 — CID 114043241

IUPAC2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
SMILESCC1CCCCC1CNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O2/c1-8-4-2-3-5-9(8)6-14-11-10(17(18)19)7-15-12(13)16-11/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyVTGSISKUEMKESV-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.28
Rot. Bonds4

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

2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 114043241) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID114043241
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
SMILESCC1CCCCC1CNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O2/c1-8-4-2-3-5-9(8)6-14-11-10(17(18)19)7-15-12(13)16-11/h7-9H,2-6H2,1H3,(H,14,15,16)
InChIKeyVTGSISKUEMKESV-UHFFFAOYSA-N
XLogP3.28
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.28
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 2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine (CID 114043241) is 2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine is CC1CCCCC1CNc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is VTGSISKUEMKESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-8-4-2-3-5-9(8)6-14-11-10(17(18)19)7-15-12(13)16-11/h7-9H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine?
2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 284.75 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114043241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).