4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine

C14H16N6O2 — CID 52949450

IUPAC4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccncc2)nc1NC1CCCC1
InChIInChI=1S/C14H16N6O2/c21-20(22)12-9-16-14(18-11-5-7-15-8-6-11)19-13(12)17-10-3-1-2-4-10/h5-10H,1-4H2,(H2,15,16,17,18,19)
InChIKeyCFXBGQFWZLMHJQ-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.88
Rot. Bonds5

About 4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine

4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine (PubChem CID 52949450) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine
PubChem CID52949450
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccncc2)nc1NC1CCCC1
InChIInChI=1S/C14H16N6O2/c21-20(22)12-9-16-14(18-11-5-7-15-8-6-11)19-13(12)17-10-3-1-2-4-10/h5-10H,1-4H2,(H2,15,16,17,18,19)
InChIKeyCFXBGQFWZLMHJQ-UHFFFAOYSA-N
XLogP2.88
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine (CID 52949450) is 4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(Nc2ccncc2)nc1NC1CCCC1.
What is the InChIKey of 4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine?
The InChIKey is CFXBGQFWZLMHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c21-20(22)12-9-16-14(18-11-5-7-15-8-6-11)19-13(12)17-10-3-1-2-4-10/h5-10H,1-4H2,(H2,15,16,17,18,19).
What are the key properties of 4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine?
4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine has a molecular weight of 300.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-5-nitro-2-N-pyridin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 52949450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).