3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea

C30H33ClN6O4 — CID 10257570

IUPAC3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea
SMILESCOc1ccc(N(C(=O)Nc2ccccc2Cl)C(C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C30H33ClN6O4/c1-20(28-32-24-11-7-5-9-22(24)29(38)37(28)35-17-15-34(2)16-18-35)36(26-14-13-21(40-3)19-27(26)41-4)30(39)33-25-12-8-6-10-23(25)31/h5-14,19-20H,15-18H2,1-4H3,(H,33,39)
InChIKeySEEXSPWRACQLSB-UHFFFAOYSA-N
MW577.09 g/mol
LogP4.75
Rot. Bonds7

About 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea

3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 10257570) has the molecular formula C30H33ClN6O4 and a molecular weight of 577.09 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea
PubChem CID10257570
Molecular FormulaC30H33ClN6O4
Molecular Weight577.09 g/mol
Exact Mass576.23
IUPAC Name3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea
SMILESCOc1ccc(N(C(=O)Nc2ccccc2Cl)C(C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C30H33ClN6O4/c1-20(28-32-24-11-7-5-9-22(24)29(38)37(28)35-17-15-34(2)16-18-35)36(26-14-13-21(40-3)19-27(26)41-4)30(39)33-25-12-8-6-10-23(25)31/h5-14,19-20H,15-18H2,1-4H3,(H,33,39)
InChIKeySEEXSPWRACQLSB-UHFFFAOYSA-N
XLogP4.75
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.09
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 18184329
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
tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 24886310
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
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
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
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
1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122483

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea?
The IUPAC name of 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 10257570) is 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea?
The canonical SMILES for 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea is COc1ccc(N(C(=O)Nc2ccccc2Cl)C(C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea?
The InChIKey is SEEXSPWRACQLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O4/c1-20(28-32-24-11-7-5-9-22(24)29(38)37(28)35-17-15-34(2)16-18-35)36(26-14-13-21(40-3)19-27(26)41-4)30(39)33-25-12-8-6-10-23(25)31/h5-14,19-20H,15-18H2,1-4H3,(H,33,39).
What are the key properties of 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea?
3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 577.09 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 10257570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).