2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid

C18H14Cl2N4O5 — CID 25164837

IUPAC2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCc1ccc2c(c1)c(=O)n(CC(=O)O)c(=O)n2CC(=O)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C18H14Cl2N4O5/c1-9-2-3-12-11(4-9)17(28)24(8-16(26)27)18(29)23(12)7-15(25)21-10-5-13(19)22-14(20)6-10/h2-6H,7-8H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyNTDINEQMBFAZIF-UHFFFAOYSA-N
MW437.24 g/mol
LogP1.90
Rot. Bonds5

About 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid

2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid (PubChem CID 25164837) has the molecular formula C18H14Cl2N4O5 and a molecular weight of 437.24 g/mol. Its IUPAC name is 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid
PubChem CID25164837
Molecular FormulaC18H14Cl2N4O5
Molecular Weight437.24 g/mol
Exact Mass436.03
IUPAC Name2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCc1ccc2c(c1)c(=O)n(CC(=O)O)c(=O)n2CC(=O)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C18H14Cl2N4O5/c1-9-2-3-12-11(4-9)17(28)24(8-16(26)27)18(29)23(12)7-15(25)21-10-5-13(19)22-14(20)6-10/h2-6H,7-8H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyNTDINEQMBFAZIF-UHFFFAOYSA-N
XLogP1.90
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-(6-methyl-2,4-dioxo-3-propylquinazolin-1-yl)acetamide
CID 71956354
N-(3,4-dimethoxyphenyl)-2-(6-methyl-2,4-dioxo-3-propylquinazolin-1-yl)acetamide
CID 71956380
2-[3-(2-chlorophenyl)-6-methyl-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 71956406
N-(3,5-dichlorophenyl)-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 26465857
N-(4-chlorophenyl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030617
N-(4-chlorophenyl)-2-(6-methyl-4-oxoquinolin-1-yl)acetamide
CID 100741578
2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 45030594
N-(3-fluorophenyl)-2-(2-methyl-9-oxoacridin-10-yl)acetamide
CID 15993730
2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 46925353
N-(2-chloro-4-methylphenyl)-2-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)acetamide
CID 46506830
N-(2-chloro-4-methylphenyl)-2-(2-oxo-4-phenylquinazolin-1-yl)acetamide
CID 46346696
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-(3-methylphenyl)acetamide
CID 114584182

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid (CID 25164837) is 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid is Cc1ccc2c(c1)c(=O)n(CC(=O)O)c(=O)n2CC(=O)Nc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid?
The InChIKey is NTDINEQMBFAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O5/c1-9-2-3-12-11(4-9)17(28)24(8-16(26)27)18(29)23(12)7-15(25)21-10-5-13(19)22-14(20)6-10/h2-6H,7-8H2,1H3,(H,26,27)(H,21,22,25).
What are the key properties of 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid?
2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid has a molecular weight of 437.24 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2,6-dichloro-4-pyridinyl)amino]-2-oxoethyl]-6-methyl-2,4-dioxoquinazolin-3-yl]acetic acid is sourced from PubChem (CID 25164837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).