6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine

C15H24N4O3 — CID 82454641

IUPAC6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
SMILESCCCCOc1ncnc(NC2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O3/c1-3-4-9-22-15-13(19(20)21)14(16-10-17-15)18-12-8-6-5-7-11(12)2/h10-12H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyPOMHIQADTPHLME-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.55
Rot. Bonds7

About 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine

6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine (PubChem CID 82454641) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
PubChem CID82454641
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
SMILESCCCCOc1ncnc(NC2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O3/c1-3-4-9-22-15-13(19(20)21)14(16-10-17-15)18-12-8-6-5-7-11(12)2/h10-12H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyPOMHIQADTPHLME-UHFFFAOYSA-N
XLogP3.55
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 62101023
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
CID 80861777
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 23487801
4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726494
6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 82454654
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine
CID 103408213
[2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368292

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine (CID 82454641) is 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine is CCCCOc1ncnc(NC2CCCCC2C)c1[N+](=O)[O-].
What is the InChIKey of 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine?
The InChIKey is POMHIQADTPHLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-4-9-22-15-13(19(20)21)14(16-10-17-15)18-12-8-6-5-7-11(12)2/h10-12H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine?
6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine has a molecular weight of 308.38 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82454641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).