2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine

C11H15ClN4O2 — CID 86691694

IUPAC2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCC1CCCCC1
InChIInChI=1S/C11H15ClN4O2/c12-11-14-7-9(16(17)18)10(15-11)13-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,13,14,15)
InChIKeyBBIAUYYZHCPLCO-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.03
Rot. Bonds4

About 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine

2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine (PubChem CID 86691694) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
PubChem CID86691694
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCC1CCCCC1
InChIInChI=1S/C11H15ClN4O2/c12-11-14-7-9(16(17)18)10(15-11)13-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,13,14,15)
InChIKeyBBIAUYYZHCPLCO-UHFFFAOYSA-N
XLogP3.03
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.03
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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Related Compounds

2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
CID 114043241
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043375
2,5-dichloro-N-(cyclohexylmethyl)pyrimidin-4-amine
CID 79633102
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
CID 114096267
2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-nitropyrimidin-4-amine
CID 165135292
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
2-chloro-N-(cyclobutylmethyl)-5-fluoropyrimidin-4-amine
CID 79081830
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol
CID 106311255
2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
CID 106193947

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine (CID 86691694) is 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1NCC1CCCCC1.
What is the InChIKey of 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine?
The InChIKey is BBIAUYYZHCPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c12-11-14-7-9(16(17)18)10(15-11)13-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,13,14,15).
What are the key properties of 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine?
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine has a molecular weight of 270.72 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 86691694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).