N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide

C27H26ClN3O3 — CID 15989601

IUPACN-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCc1cccc(Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1
InChIInChI=1S/C27H26ClN3O3/c1-19-8-6-9-20(16-19)18-31-24-13-5-3-11-22(24)26(33)30(27(31)34)15-7-14-25(32)29-17-21-10-2-4-12-23(21)28/h2-6,8-13,16H,7,14-15,17-18H2,1H3,(H,29,32)
InChIKeyOSHUGGSKHDUNFV-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.27
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide

N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide (PubChem CID 15989601) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
PubChem CID15989601
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC NameN-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCc1cccc(Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1
InChIInChI=1S/C27H26ClN3O3/c1-19-8-6-9-20(16-19)18-31-24-13-5-3-11-22(24)26(33)30(27(31)34)15-7-14-25(32)29-17-21-10-2-4-12-23(21)28/h2-6,8-13,16H,7,14-15,17-18H2,1H3,(H,29,32)
InChIKeyOSHUGGSKHDUNFV-UHFFFAOYSA-N
XLogP4.27
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide (CID 15989601) is N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide is Cc1cccc(Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The InChIKey is OSHUGGSKHDUNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-19-8-6-9-20(16-19)18-31-24-13-5-3-11-22(24)26(33)30(27(31)34)15-7-14-25(32)29-17-21-10-2-4-12-23(21)28/h2-6,8-13,16H,7,14-15,17-18H2,1H3,(H,29,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide has a molecular weight of 475.98 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-[1-[(3-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 15989601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).