N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide

C31H35N5O5 — CID 18184329

IUPACN-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)N(c2ccc(OC)cc2OC)C(C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)cc1
InChIInChI=1S/C31H35N5O5/c1-21(29-32-26-9-7-6-8-25(26)31(38)36(29)34-18-16-33(2)17-19-34)35(27-15-14-24(40-4)20-28(27)41-5)30(37)22-10-12-23(39-3)13-11-22/h6-15,20-21H,16-19H2,1-5H3
InChIKeyJLCADPMNXZSMOU-UHFFFAOYSA-N
MW557.65 g/mol
LogP3.71
Rot. Bonds8

About N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide

N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide (PubChem CID 18184329) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide
PubChem CID18184329
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC NameN-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)N(c2ccc(OC)cc2OC)C(C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)cc1
InChIInChI=1S/C31H35N5O5/c1-21(29-32-26-9-7-6-8-25(26)31(38)36(29)34-18-16-33(2)17-19-34)35(27-15-14-24(40-4)20-28(27)41-5)30(37)22-10-12-23(39-3)13-11-22/h6-15,20-21H,16-19H2,1-5H3
InChIKeyJLCADPMNXZSMOU-UHFFFAOYSA-N
XLogP3.71
TPSA89.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 10257570
3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
CID 10393906
1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 10257924
1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619873
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
CID 59116905
tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 24886310
methyl N-[(2R)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate;molecular hydrogen
CID 159243276
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(2-pyridin-1-ium-1-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea chloride
CID 159580551
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea
CID 20619926
tert-butyl N-[1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20620006
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen
CID 162001891
2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen
CID 158500458

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide (CID 18184329) is N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide is COc1ccc(C(=O)N(c2ccc(OC)cc2OC)C(C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)cc1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The InChIKey is JLCADPMNXZSMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-21(29-32-26-9-7-6-8-25(26)31(38)36(29)34-18-16-33(2)17-19-34)35(27-15-14-24(40-4)20-28(27)41-5)30(37)22-10-12-23(39-3)13-11-22/h6-15,20-21H,16-19H2,1-5H3.
What are the key properties of N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide has a molecular weight of 557.65 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide is sourced from PubChem (CID 18184329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).