2-heptan-4-yl-1,4-dihydropyrimidine

C11H20N2 — CID 167298107

IUPAC2-heptan-4-yl-1,4-dihydropyrimidine
SMILESCCCC(CCC)C1=NCC=CN1
InChIInChI=1S/C11H20N2/c1-3-6-10(7-4-2)11-12-8-5-9-13-11/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,12,13)
InChIKeySOCPKKWEYODJMW-UHFFFAOYSA-N
MW180.30 g/mol
LogP2.72
Rot. Bonds5

About 2-heptan-4-yl-1,4-dihydropyrimidine

2-heptan-4-yl-1,4-dihydropyrimidine (PubChem CID 167298107) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 2-heptan-4-yl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-heptan-4-yl-1,4-dihydropyrimidine
PubChem CID167298107
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name2-heptan-4-yl-1,4-dihydropyrimidine
SMILESCCCC(CCC)C1=NCC=CN1
InChIInChI=1S/C11H20N2/c1-3-6-10(7-4-2)11-12-8-5-9-13-11/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,12,13)
InChIKeySOCPKKWEYODJMW-UHFFFAOYSA-N
XLogP2.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yl-1,4-dihydropyrimidine?
The IUPAC name of 2-heptan-4-yl-1,4-dihydropyrimidine (CID 167298107) is 2-heptan-4-yl-1,4-dihydropyrimidine.
What is the SMILES notation for 2-heptan-4-yl-1,4-dihydropyrimidine?
The canonical SMILES for 2-heptan-4-yl-1,4-dihydropyrimidine is CCCC(CCC)C1=NCC=CN1.
What is the InChIKey of 2-heptan-4-yl-1,4-dihydropyrimidine?
The InChIKey is SOCPKKWEYODJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-3-6-10(7-4-2)11-12-8-5-9-13-11/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,12,13).
What are the key properties of 2-heptan-4-yl-1,4-dihydropyrimidine?
2-heptan-4-yl-1,4-dihydropyrimidine has a molecular weight of 180.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yl-1,4-dihydropyrimidine is sourced from PubChem (CID 167298107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).