4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide

C23H24ClF2N5O2 — CID 59993137

IUPAC4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC(c1nc2ccc(Cl)cc2c(=O)n1C)N1CCN(C(=O)Nc2ccc(F)cc2F)C(C)C1
InChIInChI=1S/C23H24ClF2N5O2/c1-13-12-30(8-9-31(13)23(33)28-20-7-5-16(25)11-18(20)26)14(2)21-27-19-6-4-15(24)10-17(19)22(32)29(21)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,28,33)
InChIKeyAOWPCNLFIBDWKW-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.16
Rot. Bonds3

About 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide

4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 59993137) has the molecular formula C23H24ClF2N5O2 and a molecular weight of 475.93 g/mol. Its IUPAC name is 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID59993137
Molecular FormulaC23H24ClF2N5O2
Molecular Weight475.93 g/mol
Exact Mass475.16
IUPAC Name4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC(c1nc2ccc(Cl)cc2c(=O)n1C)N1CCN(C(=O)Nc2ccc(F)cc2F)C(C)C1
InChIInChI=1S/C23H24ClF2N5O2/c1-13-12-30(8-9-31(13)23(33)28-20-7-5-16(25)11-18(20)26)14(2)21-27-19-6-4-15(24)10-17(19)22(32)29(21)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,28,33)
InChIKeyAOWPCNLFIBDWKW-UHFFFAOYSA-N
XLogP4.16
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide (CID 59993137) is 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide is CC(c1nc2ccc(Cl)cc2c(=O)n1C)N1CCN(C(=O)Nc2ccc(F)cc2F)C(C)C1.
What is the InChIKey of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is AOWPCNLFIBDWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O2/c1-13-12-30(8-9-31(13)23(33)28-20-7-5-16(25)11-18(20)26)14(2)21-27-19-6-4-15(24)10-17(19)22(32)29(21)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,28,33).
What are the key properties of 4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide?
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 475.93 g/mol, XLogP of 4.16, 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-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 59993137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).