4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine

C11H19N5O2 — CID 80803735

IUPAC4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine
SMILESCCCCCC(C)Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-3-4-5-6-8(2)15-11-9(16(17)18)10(12)13-7-14-11/h7-8H,3-6H2,1-2H3,(H3,12,13,14,15)
InChIKeyHXBVZCMOPFMLJV-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.35
Rot. Bonds7

About 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine

4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 80803735) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine
PubChem CID80803735
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine
SMILESCCCCCC(C)Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-3-4-5-6-8(2)15-11-9(16(17)18)10(12)13-7-14-11/h7-8H,3-6H2,1-2H3,(H3,12,13,14,15)
InChIKeyHXBVZCMOPFMLJV-UHFFFAOYSA-N
XLogP2.35
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
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'}

Analyze 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S)-4-[(6-amino-5-nitropyrimidin-4-yl)amino]pentyl]-diethylazanium
CID 7067003
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
N-heptan-2-yl-2-nitropyridin-3-amine
CID 112686460
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567
N-heptan-2-yl-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 80897379
6-N-heptan-2-yl-3-nitropyridine-2,6-diamine
CID 79825693
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491846
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432

Frequently Asked Questions

What is the IUPAC name of 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine (CID 80803735) is 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine is CCCCCC(C)Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine?
The InChIKey is HXBVZCMOPFMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-3-4-5-6-8(2)15-11-9(16(17)18)10(12)13-7-14-11/h7-8H,3-6H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine?
4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 253.31 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80803735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).