4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine

C11H19N5O2 — CID 114044764

IUPAC4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
SMILESCCCCCCNc1nc(N)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-3-4-5-6-7-13-10-9(16(17)18)8(2)14-11(12)15-10/h3-7H2,1-2H3,(H3,12,13,14,15)
InChIKeyQPCIZQGPEJVEOM-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.27
Rot. Bonds7

About 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine

4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine (PubChem CID 114044764) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
PubChem CID114044764
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
SMILESCCCCCCNc1nc(N)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-3-4-5-6-7-13-10-9(16(17)18)8(2)14-11(12)15-10/h3-7H2,1-2H3,(H3,12,13,14,15)
InChIKeyQPCIZQGPEJVEOM-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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-hexyl-6-methyl-5-nitropyrimidine-2,4-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

1-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 106296268
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190
4-[(2-amino-6-methyl-5-nitropyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 114045293
6-methoxy-2-methyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82454684
4-N-butyl-5,6-dimethylpyrimidine-2,4-diamine
CID 135271001
6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82459060
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82458956
4-N,6-dimethyl-5-nitro-4-N-pentylpyrimidine-2,4-diamine
CID 114044299
6-methyl-4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 106411590
4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol
CID 134572760

Frequently Asked Questions

What is the IUPAC name of 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine (CID 114044764) is 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine is CCCCCCNc1nc(N)nc(C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is QPCIZQGPEJVEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-3-4-5-6-7-13-10-9(16(17)18)8(2)14-11(12)15-10/h3-7H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine?
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 253.31 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 114044764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).