3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one

C20H21N5O4 — CID 57339122

IUPAC3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(CN3CCNCC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C20H21N5O4/c1-29-16-5-2-14(3-6-16)24-19(13-23-10-8-21-9-11-23)22-18-7-4-15(25(27)28)12-17(18)20(24)26/h2-7,12,21H,8-11,13H2,1H3
InChIKeyRFXQHTPXSKYGSZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.71
Rot. Bonds5

About 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one

3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one (PubChem CID 57339122) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one
PubChem CID57339122
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(CN3CCNCC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C20H21N5O4/c1-29-16-5-2-14(3-6-16)24-19(13-23-10-8-21-9-11-23)22-18-7-4-15(25(27)28)12-17(18)20(24)26/h2-7,12,21H,8-11,13H2,1H3
InChIKeyRFXQHTPXSKYGSZ-UHFFFAOYSA-N
XLogP1.71
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
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-Ethoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 11559627
2-Methyl-3-[4-({3-[(3S)-3-methyl-1-piperidinyl]propyl}oxy)phenyl]-4(3H)-quinazolinone
CID 24951038
3-methoxy-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
CID 70685867
3-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4(3H)-one
CID 12005066
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-{[3-(3-methoxyphenyl)-6-nitro-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}piperazine-1-carboxylate
CID 16193136
3-(4-{[3-(3,5-Dimethyl-1-piperidinyl)propyl]oxy}phenyl)-2-methyl-4(3H)-quinazolinone
CID 11509682
2-Methyl-3-(4-{[3-(4-methyl-1-piperidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11531261
3-{4-(1-ethyl-4-piperidinyloxy)phenyl}-2-methyl-4(3H)-quinazolinone
CID 11537851
3-(4-[(1-Butyl-4-piperidinyl)oxy]phenyl)-2-methyl-4(3H)-quinazolinone
CID 11545613
2-Methyl-3-(4-{[3-(2-methyl-1-piperidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11560214

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one (CID 57339122) is 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one is COc1ccc(-n2c(CN3CCNCC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is RFXQHTPXSKYGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-29-16-5-2-14(3-6-16)24-19(13-23-10-8-21-9-11-23)22-18-7-4-15(25(27)28)12-17(18)20(24)26/h2-7,12,21H,8-11,13H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one?
3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one has a molecular weight of 395.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 57339122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).