4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline

C12H13ClN4 — CID 66118297

IUPAC4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline
SMILESCn1cncc1-c1nc(Cl)c2c(n1)CCCC2
InChIInChI=1S/C12H13ClN4/c1-17-7-14-6-10(17)12-15-9-5-3-2-4-8(9)11(13)16-12/h6-7H,2-5H2,1H3
InChIKeyXMZREEONNCPGQI-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.41
Rot. Bonds1

About 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline

4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline (PubChem CID 66118297) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline
PubChem CID66118297
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline
SMILESCn1cncc1-c1nc(Cl)c2c(n1)CCCC2
InChIInChI=1S/C12H13ClN4/c1-17-7-14-6-10(17)12-15-9-5-3-2-4-8(9)11(13)16-12/h6-7H,2-5H2,1H3
InChIKeyXMZREEONNCPGQI-UHFFFAOYSA-N
XLogP2.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline (CID 66118297) is 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline is Cn1cncc1-c1nc(Cl)c2c(n1)CCCC2.
What is the InChIKey of 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline?
The InChIKey is XMZREEONNCPGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-17-7-14-6-10(17)12-15-9-5-3-2-4-8(9)11(13)16-12/h6-7H,2-5H2,1H3.
What are the key properties of 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline?
4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline has a molecular weight of 248.72 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 66118297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).