6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine

C15H25N5O2 — CID 23489696

IUPAC6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
SMILESCCCCN(C)c1ncnc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O2/c1-3-4-9-18(2)14-13(20(21)22)15(17-12-16-14)19-10-7-5-6-8-11-19/h12H,3-11H2,1-2H3
InChIKeyPOPIXVWJCMZADW-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.00
Rot. Bonds6

About 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine

6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 23489696) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
PubChem CID23489696
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
SMILESCCCCN(C)c1ncnc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O2/c1-3-4-9-18(2)14-13(20(21)22)15(17-12-16-14)19-10-7-5-6-8-11-19/h12H,3-11H2,1-2H3
InChIKeyPOPIXVWJCMZADW-UHFFFAOYSA-N
XLogP3.00
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
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

N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23489511
1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23491857
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713
N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 3747551
N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 23489359
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477
4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23491719
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699
N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157
N,N-diethyl-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23488659
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine (CID 23489696) is 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine is CCCCN(C)c1ncnc(N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is POPIXVWJCMZADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-3-4-9-18(2)14-13(20(21)22)15(17-12-16-14)19-10-7-5-6-8-11-19/h12H,3-11H2,1-2H3.
What are the key properties of 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine?
6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 307.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23489696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).