1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea

C25H25ClN4O3 — CID 158843304

IUPAC1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea
SMILESC=C1CCC(n2c(C)nc3cccc(CNC(=O)Nc4ccc(C)c(Cl)c4)c3c2=O)C(=O)C1
InChIInChI=1S/C25H25ClN4O3/c1-14-7-10-21(22(31)11-14)30-16(3)28-20-6-4-5-17(23(20)24(30)32)13-27-25(33)29-18-9-8-15(2)19(26)12-18/h4-6,8-9,12,21H,1,7,10-11,13H2,2-3H3,(H2,27,29,33)
InChIKeyZPAMEBDEEQUSBI-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.84
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea

1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea (PubChem CID 158843304) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea
PubChem CID158843304
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea
SMILESC=C1CCC(n2c(C)nc3cccc(CNC(=O)Nc4ccc(C)c(Cl)c4)c3c2=O)C(=O)C1
InChIInChI=1S/C25H25ClN4O3/c1-14-7-10-21(22(31)11-14)30-16(3)28-20-6-4-5-17(23(20)24(30)32)13-27-25(33)29-18-9-8-15(2)19(26)12-18/h4-6,8-9,12,21H,1,7,10-11,13H2,2-3H3,(H2,27,29,33)
InChIKeyZPAMEBDEEQUSBI-UHFFFAOYSA-N
XLogP4.84
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]urea
CID 24963670
tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate
CID 58252856
5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one
CID 58252843
1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxothieno[2,3-d]pyrimidin-5-yl]methyl]urea
CID 161491830
1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128
4-chloro-N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]benzamide
CID 24963674
5-[3-(3,4-dichlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-(3-oxo-3-phenylpropyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]quinazolin-4-one;N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 160568514
1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-4-yl]methyl]urea;1-[(3-chloro-4-methylphenyl)methyl]-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3-chloro-4-methylphenyl)-3-[[4-methyl-2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 161266045
1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 158245576
1-(3-chloro-4-methylphenyl)-3-[[5-[(1S)-4-methylidene-2-oxocycloheptyl]-6-oxo-1,4-dihydrothieno[3,4-c]pyrrol-2-yl]methyl]urea
CID 158104997
N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(fluoromethyl)benzamide
CID 66656780
1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 135291349

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea (CID 158843304) is 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea is C=C1CCC(n2c(C)nc3cccc(CNC(=O)Nc4ccc(C)c(Cl)c4)c3c2=O)C(=O)C1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea?
The InChIKey is ZPAMEBDEEQUSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-14-7-10-21(22(31)11-14)30-16(3)28-20-6-4-5-17(23(20)24(30)32)13-27-25(33)29-18-9-8-15(2)19(26)12-18/h4-6,8-9,12,21H,1,7,10-11,13H2,2-3H3,(H2,27,29,33).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea has a molecular weight of 464.95 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]urea is sourced from PubChem (CID 158843304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).