2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine

C14H22N4O3 — CID 82456948

IUPAC2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine
SMILESCOc1nc(C(C)(C)C)nc(NC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-14(2,3)13-16-11(15-9-7-5-6-8-9)10(18(19)20)12(17-13)21-4/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyGQEOBUAHIVLSOF-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.05
Rot. Bonds4

About 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine

2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine (PubChem CID 82456948) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine
PubChem CID82456948
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine
SMILESCOc1nc(C(C)(C)C)nc(NC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-14(2,3)13-16-11(15-9-7-5-6-8-9)10(18(19)20)12(17-13)21-4/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyGQEOBUAHIVLSOF-UHFFFAOYSA-N
XLogP3.05
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.05
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'}

Analyze 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine 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

N-cyclohexyl-6-methoxy-2-methyl-5-nitropyrimidin-4-amine
CID 82454688
N-cyclopentyl-2-ethyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82454720
N-cyclopentyl-6-methoxy-2-(methoxymethyl)-5-nitropyrimidin-4-amine
CID 82457012
2-tert-butyl-6-methoxy-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 82456953
N-cyclohexyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454945
N-cyclohexyl-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 23487801
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
4-N,6-N-dicyclopentyl-5-nitro-2-phenylpyrimidine-4,6-diamine
CID 10785195
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-N-cyclohexyl-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23487712
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine (CID 82456948) is 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine is COc1nc(C(C)(C)C)nc(NC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine?
The InChIKey is GQEOBUAHIVLSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(2,3)13-16-11(15-9-7-5-6-8-9)10(18(19)20)12(17-13)21-4/h9H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine?
2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine has a molecular weight of 294.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-cyclopentyl-6-methoxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82456948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).