1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one

C16H19ClN4O — CID 135188333

IUPAC1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3cc(Cl)ccc23)CC1C
InChIInChI=1S/C16H19ClN4O/c1-3-15(22)21-7-6-20(9-11(21)2)16-13-5-4-12(17)8-14(13)18-10-19-16/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeyXJZQNDLZLOVTQA-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.73
Rot. Bonds2

About 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one

1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 135188333) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID135188333
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3cc(Cl)ccc23)CC1C
InChIInChI=1S/C16H19ClN4O/c1-3-15(22)21-7-6-20(9-11(21)2)16-13-5-4-12(17)8-14(13)18-10-19-16/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeyXJZQNDLZLOVTQA-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one (CID 135188333) is 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ncnc3cc(Cl)ccc23)CC1C.
What is the InChIKey of 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is XJZQNDLZLOVTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-3-15(22)21-7-6-20(9-11(21)2)16-13-5-4-12(17)8-14(13)18-10-19-16/h4-5,8,10-11H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one?
1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 318.81 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 135188333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).