1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea

C23H22ClN5O4 — CID 86344128

IUPAC1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc3nc(C)n([C@@H]4CCC(=O)NC4=O)c(=O)c3c2)cc1Cl
InChIInChI=1S/C23H22ClN5O4/c1-12-3-5-15(10-17(12)24)27-23(33)25-11-14-4-6-18-16(9-14)22(32)29(13(2)26-18)19-7-8-20(30)28-21(19)31/h3-6,9-10,19H,7-8,11H2,1-2H3,(H2,25,27,33)(H,28,30,31)/t19-/m1/s1
InChIKeyHWMOUZJFQVXMBZ-LJQANCHMSA-N
MW467.91 g/mol
LogP2.97
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea

1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea (PubChem CID 86344128) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
PubChem CID86344128
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc3nc(C)n([C@@H]4CCC(=O)NC4=O)c(=O)c3c2)cc1Cl
InChIInChI=1S/C23H22ClN5O4/c1-12-3-5-15(10-17(12)24)27-23(33)25-11-14-4-6-18-16(9-14)22(32)29(13(2)26-18)19-7-8-20(30)28-21(19)31/h3-6,9-10,19H,7-8,11H2,1-2H3,(H2,25,27,33)(H,28,30,31)/t19-/m1/s1
InChIKeyHWMOUZJFQVXMBZ-LJQANCHMSA-N
XLogP2.97
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea (CID 86344128) is 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea is Cc1ccc(NC(=O)NCc2ccc3nc(C)n([C@@H]4CCC(=O)NC4=O)c(=O)c3c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea?
The InChIKey is HWMOUZJFQVXMBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-12-3-5-15(10-17(12)24)27-23(33)25-11-14-4-6-18-16(9-14)22(32)29(13(2)26-18)19-7-8-20(30)28-21(19)31/h3-6,9-10,19H,7-8,11H2,1-2H3,(H2,25,27,33)(H,28,30,31)/t19-/m1/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea has a molecular weight of 467.91 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea is sourced from PubChem (CID 86344128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).