5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one

C16H13ClN4O2 — CID 146144109

IUPAC5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one
SMILESO=c1cc(Cn2cnc3cccc(Cl)c3c2=O)nc(C2CC2)[nH]1
InChIInChI=1S/C16H13ClN4O2/c17-11-2-1-3-12-14(11)16(23)21(8-18-12)7-10-6-13(22)20-15(19-10)9-4-5-9/h1-3,6,8-9H,4-5,7H2,(H,19,20,22)
InChIKeyVEARQCYIBKZPOL-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.06
Rot. Bonds3

About 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one

5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one (PubChem CID 146144109) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one
PubChem CID146144109
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one
SMILESO=c1cc(Cn2cnc3cccc(Cl)c3c2=O)nc(C2CC2)[nH]1
InChIInChI=1S/C16H13ClN4O2/c17-11-2-1-3-12-14(11)16(23)21(8-18-12)7-10-6-13(22)20-15(19-10)9-4-5-9/h1-3,6,8-9H,4-5,7H2,(H,19,20,22)
InChIKeyVEARQCYIBKZPOL-UHFFFAOYSA-N
XLogP2.06
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one (CID 146144109) is 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one is O=c1cc(Cn2cnc3cccc(Cl)c3c2=O)nc(C2CC2)[nH]1.
What is the InChIKey of 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one?
The InChIKey is VEARQCYIBKZPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c17-11-2-1-3-12-14(11)16(23)21(8-18-12)7-10-6-13(22)20-15(19-10)9-4-5-9/h1-3,6,8-9H,4-5,7H2,(H,19,20,22).
What are the key properties of 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one?
5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one has a molecular weight of 328.76 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 146144109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).