3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one

C21H23N5O4 — CID 12005066

IUPAC3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one
SMILESCOc1cccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C21H23N5O4/c1-23-8-10-24(11-9-23)14-20-22-19-7-6-16(26(28)29)13-18(19)21(27)25(20)15-4-3-5-17(12-15)30-2/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyJYLIBJIOVCJEQL-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.05
Rot. Bonds5

About 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one

3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one (PubChem CID 12005066) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one
PubChem CID12005066
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one
SMILESCOc1cccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C21H23N5O4/c1-23-8-10-24(11-9-23)14-20-22-19-7-6-16(26(28)29)13-18(19)21(27)25(20)15-4-3-5-17(12-15)30-2/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyJYLIBJIOVCJEQL-UHFFFAOYSA-N
XLogP2.05
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Methoxy-4-nitrophenyl)-2-methyl-4(3H)-quinazolinone
CID 63339
3-(4-Methoxy-2-nitro-phenyl)-3H-quinazolin-4-one
CID 686133
3-(3-methoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4(3H)-one
CID 16000278
3-(2,4-dimethoxyphenyl)-2-[(4-methylpiperidin-1-yl)methyl]-6-nitroquinazolin-4(3H)-one
CID 16193119
ethyl 4-[2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitro-4-oxoquinazolin-3(4H)-yl]benzoate
CID 16193120
Ethyl 4-{[3-(3-methoxyphenyl)-6-nitro-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}piperazine-1-carboxylate
CID 16193136
ethyl 4-[2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-4-oxoquinazolin-3(4H)-yl]benzoate
CID 16193186
6-[Butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one
CID 23631194
(4-(3-Methoxyphenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580229
3-(4-Methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 57339122
(E)-2-((1,4-dimethylpiperazin-2-ylidene)amino)-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 71301450
3-(4-Methoxy-2-nitrophenyl)-2-methyl-4(3H)-quinazolinone
CID 754088

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one (CID 12005066) is 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one is COc1cccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one?
The InChIKey is JYLIBJIOVCJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-23-8-10-24(11-9-23)14-20-22-19-7-6-16(26(28)29)13-18(19)21(27)25(20)15-4-3-5-17(12-15)30-2/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one?
3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one has a molecular weight of 409.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 12005066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).