4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C13H21N5O2 — CID 114541985

IUPAC4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC2CCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-6-14-12-11(18(19)20)13(16-8-15-12)17-10-5-4-9(2)7-10/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyMERSRAPRGLAPAN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.81
Rot. Bonds6

About 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 114541985) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID114541985
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC2CCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-6-14-12-11(18(19)20)13(16-8-15-12)17-10-5-4-9(2)7-10/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyMERSRAPRGLAPAN-UHFFFAOYSA-N
XLogP2.81
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
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'}

Analyze 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-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

4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065276
5-bromo-4-N-(3-methylcyclopentyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072829
N-cyclopropyl-2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 80775447
4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80820740
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-N-cyclohexyl-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23487712
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-(4-methylazepan-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80816853
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 114541985) is 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NC2CCC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is MERSRAPRGLAPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-3-6-14-12-11(18(19)20)13(16-8-15-12)17-10-5-4-9(2)7-10/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 279.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 114541985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).