N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide

C27H25ClN4O4 — CID 15989419

IUPACN-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1
InChIInChI=1S/C27H25ClN4O4/c1-18-10-12-20(13-11-18)30-25(34)17-32-23-9-5-3-7-21(23)26(35)31(27(32)36)15-14-24(33)29-16-19-6-2-4-8-22(19)28/h2-13H,14-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyUDXHSMUJKWVVGB-UHFFFAOYSA-N
MW504.97 g/mol
LogP3.47
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide

N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide (PubChem CID 15989419) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide
PubChem CID15989419
Molecular FormulaC27H25ClN4O4
Molecular Weight504.97 g/mol
Exact Mass504.16
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1
InChIInChI=1S/C27H25ClN4O4/c1-18-10-12-20(13-11-18)30-25(34)17-32-23-9-5-3-7-21(23)26(35)31(27(32)36)15-14-24(33)29-16-19-6-2-4-8-22(19)28/h2-13H,14-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyUDXHSMUJKWVVGB-UHFFFAOYSA-N
XLogP3.47
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide (CID 15989419) is N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide is Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The InChIKey is UDXHSMUJKWVVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-18-10-12-20(13-11-18)30-25(34)17-32-23-9-5-3-7-21(23)26(35)31(27(32)36)15-14-24(33)29-16-19-6-2-4-8-22(19)28/h2-13H,14-17H2,1H3,(H,29,33)(H,30,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide has a molecular weight of 504.97 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide is sourced from PubChem (CID 15989419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).