3-butyl-2H-quinazoline

C12H16N2 — CID 175985215

IUPAC3-butyl-2H-quinazoline
SMILESCCCCN1C=c2ccccc2=NC1
InChIInChI=1S/C12H16N2/c1-2-3-8-14-9-11-6-4-5-7-12(11)13-10-14/h4-7,9H,2-3,8,10H2,1H3
InChIKeyNLQMIQUYZVHISN-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.12
Rot. Bonds3

About 3-butyl-2H-quinazoline

3-butyl-2H-quinazoline (PubChem CID 175985215) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-butyl-2H-quinazoline.

Molecular Properties

Compound Name3-butyl-2H-quinazoline
PubChem CID175985215
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-butyl-2H-quinazoline
SMILESCCCCN1C=c2ccccc2=NC1
InChIInChI=1S/C12H16N2/c1-2-3-8-14-9-11-6-4-5-7-12(11)13-10-14/h4-7,9H,2-3,8,10H2,1H3
InChIKeyNLQMIQUYZVHISN-UHFFFAOYSA-N
XLogP1.12
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2H-quinazoline?
The IUPAC name of 3-butyl-2H-quinazoline (CID 175985215) is 3-butyl-2H-quinazoline.
What is the SMILES notation for 3-butyl-2H-quinazoline?
The canonical SMILES for 3-butyl-2H-quinazoline is CCCCN1C=c2ccccc2=NC1.
What is the InChIKey of 3-butyl-2H-quinazoline?
The InChIKey is NLQMIQUYZVHISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-3-8-14-9-11-6-4-5-7-12(11)13-10-14/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 3-butyl-2H-quinazoline?
3-butyl-2H-quinazoline has a molecular weight of 188.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2H-quinazoline is sourced from PubChem (CID 175985215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).