6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine

C14H23N5O2 — CID 80816853

IUPAC6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(N2CCCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O2/c1-3-7-15-13-12(19(20)21)14(17-10-16-13)18-8-4-5-11(2)6-9-18/h10-11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyDXUZTWLBTWRDIT-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.83
Rot. Bonds5

About 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine

6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 80816853) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
PubChem CID80816853
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(N2CCCC(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O2/c1-3-7-15-13-12(19(20)21)14(17-10-16-13)18-8-4-5-11(2)6-9-18/h10-11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyDXUZTWLBTWRDIT-UHFFFAOYSA-N
XLogP2.83
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.83
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

N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
CID 80833797
N-ethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23487085
6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 102971520
5-ethyl-6-(4-methylazepan-1-yl)-N-propylpyrimidin-4-amine
CID 80833890
6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80793978
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
N-tert-butyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23478680
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157
6-(4-methylpiperidin-1-yl)-5-nitro-N-propan-2-ylpyrimidin-4-amine
CID 23487487
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine (CID 80816853) is 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(N2CCCC(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is DXUZTWLBTWRDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-3-7-15-13-12(19(20)21)14(17-10-16-13)18-8-4-5-11(2)6-9-18/h10-11H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine?
6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 293.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80816853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).