3-pentyl-4H-pyrimidine

C9H16N2 — CID 68590489

IUPAC3-pentyl-4H-pyrimidine
SMILESCCCCCN1C=NC=CC1
InChIInChI=1S/C9H16N2/c1-2-3-4-7-11-8-5-6-10-9-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyHCWSUOXPJFTCLL-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.03
Rot. Bonds4

About 3-pentyl-4H-pyrimidine

3-pentyl-4H-pyrimidine (PubChem CID 68590489) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-pentyl-4H-pyrimidine.

Molecular Properties

Compound Name3-pentyl-4H-pyrimidine
PubChem CID68590489
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-pentyl-4H-pyrimidine
SMILESCCCCCN1C=NC=CC1
InChIInChI=1S/C9H16N2/c1-2-3-4-7-11-8-5-6-10-9-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyHCWSUOXPJFTCLL-UHFFFAOYSA-N
XLogP2.03
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-4H-pyrimidine?
The IUPAC name of 3-pentyl-4H-pyrimidine (CID 68590489) is 3-pentyl-4H-pyrimidine.
What is the SMILES notation for 3-pentyl-4H-pyrimidine?
The canonical SMILES for 3-pentyl-4H-pyrimidine is CCCCCN1C=NC=CC1.
What is the InChIKey of 3-pentyl-4H-pyrimidine?
The InChIKey is HCWSUOXPJFTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-3-4-7-11-8-5-6-10-9-11/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 3-pentyl-4H-pyrimidine?
3-pentyl-4H-pyrimidine has a molecular weight of 152.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-4H-pyrimidine is sourced from PubChem (CID 68590489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).