2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one

C14H18N4O — CID 135481900

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
SMILESCN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H18N4O/c1-17-6-8-18(9-7-17)10-13-15-12-5-3-2-4-11(12)14(19)16-13/h2-5H,6-10H2,1H3,(H,15,16,19)
InChIKeySPXPXFQAOMQIDA-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.67
Rot. Bonds2

About 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one

2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one (PubChem CID 135481900) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
PubChem CID135481900
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
SMILESCN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H18N4O/c1-17-6-8-18(9-7-17)10-13-15-12-5-3-2-4-11(12)14(19)16-13/h2-5H,6-10H2,1H3,(H,15,16,19)
InChIKeySPXPXFQAOMQIDA-UHFFFAOYSA-N
XLogP0.67
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one (CID 135481900) is 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one is CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one?
The InChIKey is SPXPXFQAOMQIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-17-6-8-18(9-7-17)10-13-15-12-5-3-2-4-11(12)14(19)16-13/h2-5H,6-10H2,1H3,(H,15,16,19).
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one?
2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one has a molecular weight of 258.32 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135481900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).