6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one

C21H21N5O4 — CID 55753644

IUPAC6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCc1ccc2ncn(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)c2c1
InChIInChI=1S/C21H21N5O4/c1-15-2-7-19-18(12-15)21(28)25(14-22-19)13-20(27)24-10-8-23(9-11-24)16-3-5-17(6-4-16)26(29)30/h2-7,12,14H,8-11,13H2,1H3
InChIKeyQELXGRIJTKYVOO-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.96
Rot. Bonds4

About 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one

6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 55753644) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID55753644
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCc1ccc2ncn(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)c2c1
InChIInChI=1S/C21H21N5O4/c1-15-2-7-19-18(12-15)21(28)25(14-22-19)13-20(27)24-10-8-23(9-11-24)16-3-5-17(6-4-16)26(29)30/h2-7,12,14H,8-11,13H2,1H3
InChIKeyQELXGRIJTKYVOO-UHFFFAOYSA-N
XLogP1.96
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27687434
6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 30840113
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7227422
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
6-fluoro-3-[2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 30837290
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
methyl 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetate
CID 122603685
3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
CID 7694878
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
CID 4997929

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one (CID 55753644) is 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one is Cc1ccc2ncn(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)c2c1.
What is the InChIKey of 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is QELXGRIJTKYVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-15-2-7-19-18(12-15)21(28)25(14-22-19)13-20(27)24-10-8-23(9-11-24)16-3-5-17(6-4-16)26(29)30/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 407.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 55753644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).