6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine

C14H24N6O2 — CID 3724982

IUPAC6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)CNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C14H24N6O2/c1-10(2)9-16-14-17-12(15)11(20(21)22)13(18-14)19-7-5-3-4-6-8-19/h10H,3-9H2,1-2H3,(H3,15,16,17,18)
InChIKeyBZBUTBMVPFKRTP-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.42
Rot. Bonds5

About 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine

6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3724982) has the molecular formula C14H24N6O2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3724982
Molecular FormulaC14H24N6O2
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Name6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)CNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C14H24N6O2/c1-10(2)9-16-14-17-12(15)11(20(21)22)13(18-14)19-7-5-3-4-6-8-19/h10H,3-9H2,1-2H3,(H3,15,16,17,18)
InChIKeyBZBUTBMVPFKRTP-UHFFFAOYSA-N
XLogP2.42
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine (CID 3724982) is 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine is CC(C)CNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is BZBUTBMVPFKRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2/c1-10(2)9-16-14-17-12(15)11(20(21)22)13(18-14)19-7-5-3-4-6-8-19/h10H,3-9H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine?
6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 308.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3724982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).