2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one

C15H17ClN4O2 — CID 135399991

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one
SMILESCC(=O)N1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C15H17ClN4O2/c1-10(21)20-6-4-19(5-7-20)9-14-17-13-8-11(16)2-3-12(13)15(22)18-14/h2-3,8H,4-7,9H2,1H3,(H,17,18,22)
InChIKeyPHEGRILWIARXIP-UHFFFAOYSA-N
MW320.78 g/mol
LogP1.24
Rot. Bonds2

About 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one

2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one (PubChem CID 135399991) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one
PubChem CID135399991
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one
SMILESCC(=O)N1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C15H17ClN4O2/c1-10(21)20-6-4-19(5-7-20)9-14-17-13-8-11(16)2-3-12(13)15(22)18-14/h2-3,8H,4-7,9H2,1H3,(H,17,18,22)
InChIKeyPHEGRILWIARXIP-UHFFFAOYSA-N
XLogP1.24
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one (CID 135399991) is 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one is CC(=O)N1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one?
The InChIKey is PHEGRILWIARXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-10(21)20-6-4-19(5-7-20)9-14-17-13-8-11(16)2-3-12(13)15(22)18-14/h2-3,8H,4-7,9H2,1H3,(H,17,18,22).
What are the key properties of 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one?
2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one has a molecular weight of 320.78 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-yl)methyl]-7-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 135399991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).