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

C31H35ClN6O5 — CID 10393906

IUPAC3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
SMILESCOc1ccc(N(C(=O)Nc2cccc(Cl)c2)C(C)c2nc3ccccc3c(=O)n2N2CCN(CCO)CC2)c(OC)c1
InChIInChI=1S/C31H35ClN6O5/c1-21(29-34-26-10-5-4-9-25(26)30(40)38(29)36-15-13-35(14-16-36)17-18-39)37(27-12-11-24(42-2)20-28(27)43-3)31(41)33-23-8-6-7-22(32)19-23/h4-12,19-21,39H,13-18H2,1-3H3,(H,33,41)
InChIKeyXEQXVDBVPBSESG-UHFFFAOYSA-N
MW607.11 g/mol
LogP4.11
Rot. Bonds9

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

3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 10393906) has the molecular formula C31H35ClN6O5 and a molecular weight of 607.11 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
PubChem CID10393906
Molecular FormulaC31H35ClN6O5
Molecular Weight607.11 g/mol
Exact Mass606.24
IUPAC Name3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
SMILESCOc1ccc(N(C(=O)Nc2cccc(Cl)c2)C(C)c2nc3ccccc3c(=O)n2N2CCN(CCO)CC2)c(OC)c1
InChIInChI=1S/C31H35ClN6O5/c1-21(29-34-26-10-5-4-9-25(26)30(40)38(29)36-15-13-35(14-16-36)17-18-39)37(27-12-11-24(42-2)20-28(27)43-3)31(41)33-23-8-6-7-22(32)19-23/h4-12,19-21,39H,13-18H2,1-3H3,(H,33,41)
InChIKeyXEQXVDBVPBSESG-UHFFFAOYSA-N
XLogP4.11
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.11
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 24886310
3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 10257570
1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 10257924
N-(2,4-dimethoxyphenyl)-4-methoxy-N-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 18184329
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-(2-pyridin-1-ium-1-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea chloride
CID 159580551
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-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea
CID 20619926
1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619887
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea?
The IUPAC name of 3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea (CID 10393906) is 3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea is COc1ccc(N(C(=O)Nc2cccc(Cl)c2)C(C)c2nc3ccccc3c(=O)n2N2CCN(CCO)CC2)c(OC)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea?
The InChIKey is XEQXVDBVPBSESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O5/c1-21(29-34-26-10-5-4-9-25(26)30(40)38(29)36-15-13-35(14-16-36)17-18-39)37(27-12-11-24(42-2)20-28(27)43-3)31(41)33-23-8-6-7-22(32)19-23/h4-12,19-21,39H,13-18H2,1-3H3,(H,33,41).
What are the key properties of 3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea?
3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 607.11 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 10393906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).