N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine

C12H18N4O3 — CID 82454688

IUPACN-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine
SMILESCOc1nc(C)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-8-13-11(15-9-6-4-3-5-7-9)10(16(17)18)12(14-8)19-2/h9H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyROQNBKGPMNYUTH-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.45
Rot. Bonds4

About N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine

N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine (PubChem CID 82454688) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine
PubChem CID82454688
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine
SMILESCOc1nc(C)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-8-13-11(15-9-6-4-3-5-7-9)10(16(17)18)12(14-8)19-2/h9H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyROQNBKGPMNYUTH-UHFFFAOYSA-N
XLogP2.45
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82456948
N-cyclopentyl-2-ethyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82454720
N-cyclopentyl-6-methoxy-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82457012
N-cyclohexyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454945
6-methoxy-2-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82454687
N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 23487801
N-(6-methoxy-2-methyl-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82454682
6-methoxy-2-methyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82454684
6-methoxy-2-methyl-5-nitropyrimidin-4-amine
CID 82454704
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine
CID 19827737

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine (CID 82454688) is N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine is COc1nc(C)nc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine?
The InChIKey is ROQNBKGPMNYUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-13-11(15-9-6-4-3-5-7-9)10(16(17)18)12(14-8)19-2/h9H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine?
N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine has a molecular weight of 266.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82454688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).