4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid

C26H30N6O4 — CID 174648586

IUPAC4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid
SMILESCC1CN(C2CCCCC2)CCN1c1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C26H30N6O4/c1-17-16-30(20-5-3-2-4-6-20)13-14-31(17)26-28-23-12-11-21(32(35)36)15-22(23)24(29-26)27-19-9-7-18(8-10-19)25(33)34/h7-12,15,17,20H,2-6,13-14,16H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyAOPXERLNCRTCQO-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.82
Rot. Bonds6

About 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid

4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid (PubChem CID 174648586) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid
PubChem CID174648586
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid
SMILESCC1CN(C2CCCCC2)CCN1c1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C26H30N6O4/c1-17-16-30(20-5-3-2-4-6-20)13-14-31(17)26-28-23-12-11-21(32(35)36)15-22(23)24(29-26)27-19-9-7-18(8-10-19)25(33)34/h7-12,15,17,20H,2-6,13-14,16H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyAOPXERLNCRTCQO-UHFFFAOYSA-N
XLogP4.82
TPSA124.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
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

4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid
CID 57335864
6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine
CID 12620527
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
2-[(1-cyclohexylpiperidin-3-yl)amino]-N-methyl-5-nitrobenzamide
CID 86904420
2-[(1-cyclohexylpiperidin-3-yl)amino]-5-nitrobenzamide
CID 133296202
6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitropyridin-2-amine
CID 80836642
4-(3-methyl-5-nitroanilino)benzoic acid
CID 115981002
1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate
CID 4755551
2-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133463918
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395636

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid (CID 174648586) is 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid is CC1CN(C2CCCCC2)CCN1c1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid?
The InChIKey is AOPXERLNCRTCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-17-16-30(20-5-3-2-4-6-20)13-14-31(17)26-28-23-12-11-21(32(35)36)15-22(23)24(29-26)27-19-9-7-18(8-10-19)25(33)34/h7-12,15,17,20H,2-6,13-14,16H2,1H3,(H,33,34)(H,27,28,29).
What are the key properties of 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid?
4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyclohexyl-2-methylpiperazin-1-yl)-6-nitroquinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 174648586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).