4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide

C23H26ClN5O2 — CID 59993528

IUPAC4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(C)c3nc4ccc(Cl)cc4c(=O)n3C)CC2)cc1
InChIInChI=1S/C23H26ClN5O2/c1-15-4-7-18(8-5-15)25-23(31)29-12-10-28(11-13-29)16(2)21-26-20-9-6-17(24)14-19(20)22(30)27(21)3/h4-9,14,16H,10-13H2,1-3H3,(H,25,31)
InChIKeyACMBLOLEHFCCQU-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.81
Rot. Bonds3

About 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 59993528) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID59993528
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(C)c3nc4ccc(Cl)cc4c(=O)n3C)CC2)cc1
InChIInChI=1S/C23H26ClN5O2/c1-15-4-7-18(8-5-15)25-23(31)29-12-10-28(11-13-29)16(2)21-26-20-9-6-17(24)14-19(20)22(30)27(21)3/h4-9,14,16H,10-13H2,1-3H3,(H,25,31)
InChIKeyACMBLOLEHFCCQU-UHFFFAOYSA-N
XLogP3.81
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 42714240
N-(2,4-dichlorophenyl)-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714391
6-chloro-3-methyl-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 59993194
4-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42715213
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5136438
7-chloro-3-methyl-2-[1-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 59993246
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 42714450
6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 59701129
7-chloro-3-methyl-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 42715106
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 59993137
2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
CID 59993147
N-(4-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 46100821

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 59993528) is 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C(C)c3nc4ccc(Cl)cc4c(=O)n3C)CC2)cc1.
What is the InChIKey of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is ACMBLOLEHFCCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-15-4-7-18(8-5-15)25-23(31)29-12-10-28(11-13-29)16(2)21-26-20-9-6-17(24)14-19(20)22(30)27(21)3/h4-9,14,16H,10-13H2,1-3H3,(H,25,31).
What are the key properties of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 439.95 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59993528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).