6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine

C18H23N5O3 — CID 23480326

IUPAC6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(C)cc1Nc1ncnc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-13-7-8-15(26-2)14(11-13)21-17-16(23(24)25)18(20-12-19-17)22-9-5-3-4-6-10-22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyXSGLFKIIMFTMDK-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.83
Rot. Bonds5

About 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine

6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23480326) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
PubChem CID23480326
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(C)cc1Nc1ncnc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O3/c1-13-7-8-15(26-2)14(11-13)21-17-16(23(24)25)18(20-12-19-17)22-9-5-3-4-6-10-22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyXSGLFKIIMFTMDK-UHFFFAOYSA-N
XLogP3.83
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483712
N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23485641
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486
N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484731
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480397

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine (CID 23480326) is 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine is COc1ccc(C)cc1Nc1ncnc(N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is XSGLFKIIMFTMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-7-8-15(26-2)14(11-13)21-17-16(23(24)25)18(20-12-19-17)22-9-5-3-4-6-10-22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine?
6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 357.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23480326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).