N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide

C21H13ClFN3O3 — CID 27009784

IUPACN-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C21H13ClFN3O3/c22-13-7-9-17(16(23)11-13)24-19(27)12-6-8-15-18(10-12)25-21(29)26(20(15)28)14-4-2-1-3-5-14/h1-11H,(H,24,27)(H,25,29)
InChIKeyKJKIHSVZZUUXPK-UHFFFAOYSA-N
MW409.80 g/mol
LogP3.72
Rot. Bonds3

About N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide

N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide (PubChem CID 27009784) has the molecular formula C21H13ClFN3O3 and a molecular weight of 409.80 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
PubChem CID27009784
Molecular FormulaC21H13ClFN3O3
Molecular Weight409.80 g/mol
Exact Mass409.06
IUPAC NameN-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C21H13ClFN3O3/c22-13-7-9-17(16(23)11-13)24-19(27)12-6-8-15-18(10-12)25-21(29)26(20(15)28)14-4-2-1-3-5-14/h1-11H,(H,24,27)(H,25,29)
InChIKeyKJKIHSVZZUUXPK-UHFFFAOYSA-N
XLogP3.72
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 16774187
N-(1-methylpyrazol-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17494842
2,4-dioxo-3-phenyl-N'-(pyridine-2-carbonyl)-1H-quinazoline-7-carbohydrazide
CID 24531731
2,4-dioxo-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-quinazoline-7-carboxamide
CID 24649182
2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide
CID 17434509
N-(2-methoxyethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17412668
N-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 24681676
2,4-dioxo-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-quinazoline-7-carboxamide
CID 24668194
N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24502563
N-(4-chloro-2-fluorophenyl)-3,4-difluorobenzamide
CID 30430307
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 24597914
2,4-dioxo-3-phenyl-N-(3-pyridin-4-yloxyphenyl)-1H-quinazoline-7-carboxamide
CID 154851202

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide (CID 27009784) is N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide is O=C(Nc1ccc(Cl)cc1F)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide?
The InChIKey is KJKIHSVZZUUXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O3/c22-13-7-9-17(16(23)11-13)24-19(27)12-6-8-15-18(10-12)25-21(29)26(20(15)28)14-4-2-1-3-5-14/h1-11H,(H,24,27)(H,25,29).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide?
N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide has a molecular weight of 409.80 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 27009784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).