4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine

C9H13N5O2 — CID 4181236

IUPAC4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O2/c10-8-7(14(15)16)9(12-5-11-8)13-6-3-1-2-4-6/h5-6H,1-4H2,(H3,10,11,12,13)
InChIKeyLSYCSEWHAADANS-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.32
Rot. Bonds3

About 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine

4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine (PubChem CID 4181236) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
PubChem CID4181236
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O2/c10-8-7(14(15)16)9(12-5-11-8)13-6-3-1-2-4-6/h5-6H,1-4H2,(H3,10,11,12,13)
InChIKeyLSYCSEWHAADANS-UHFFFAOYSA-N
XLogP1.32
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine (CID 4181236) is 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is LSYCSEWHAADANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c10-8-7(14(15)16)9(12-5-11-8)13-6-3-1-2-4-6/h5-6H,1-4H2,(H3,10,11,12,13).
What are the key properties of 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine?
4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 223.24 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 4181236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).