2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide

C20H13Cl2N5O5S — CID 70100826

IUPAC2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide
SMILESO=C(Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21)Nc1ccncn1
InChIInChI=1S/C20H13Cl2N5O5S/c21-12-1-4-14(5-2-12)33(31,32)27-19(29)15-6-3-13(22)9-16(15)26(20(27)30)10-18(28)25-17-7-8-23-11-24-17/h1-9,11H,10H2,(H,23,24,25,28)
InChIKeyWLRUUNODALZECO-UHFFFAOYSA-N
MW506.33 g/mol
LogP2.14
Rot. Bonds5

About 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide

2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide (PubChem CID 70100826) has the molecular formula C20H13Cl2N5O5S and a molecular weight of 506.33 g/mol. Its IUPAC name is 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide
PubChem CID70100826
Molecular FormulaC20H13Cl2N5O5S
Molecular Weight506.33 g/mol
Exact Mass505.00
IUPAC Name2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide
SMILESO=C(Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21)Nc1ccncn1
InChIInChI=1S/C20H13Cl2N5O5S/c21-12-1-4-14(5-2-12)33(31,32)27-19(29)15-6-3-13(22)9-16(15)26(20(27)30)10-18(28)25-17-7-8-23-11-24-17/h1-9,11H,10H2,(H,23,24,25,28)
InChIKeyWLRUUNODALZECO-UHFFFAOYSA-N
XLogP2.14
TPSA133.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide
CID 158705047
prop-2-enyl 3-[7-chloro-2,4-dioxo-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]quinazolin-3-yl]sulfonylbenzoate
CID 70102744
N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide
CID 22442378
N-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(2-hydroxyphenyl)acetamide
CID 18971539
5-chloro-2-hydroxy-N-pyrimidin-4-ylbenzamide
CID 156706077
3-[1-[acetyl(pyridin-3-yl)amino]-7-chloro-2,4-dioxoquinazolin-3-yl]sulfonylbenzoic acid
CID 18971465
2-[7-chloro-3-(3-nitrophenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide
CID 71959572
tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate
CID 70100279
1-(4-chlorophenyl)-N-pyrimidin-4-ylcyclopropane-1-carboxamide
CID 110464732
2-(3-chloro-9-oxoacridin-10-yl)-N-(3-chlorophenyl)acetamide
CID 22330394
4-[4-[2-(6-chloroindol-1-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159158457
N-(2,5-dichlorophenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951972

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide (CID 70100826) is 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide is O=C(Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21)Nc1ccncn1.
What is the InChIKey of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide?
The InChIKey is WLRUUNODALZECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5O5S/c21-12-1-4-14(5-2-12)33(31,32)27-19(29)15-6-3-13(22)9-16(15)26(20(27)30)10-18(28)25-17-7-8-23-11-24-17/h1-9,11H,10H2,(H,23,24,25,28).
What are the key properties of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide?
2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide has a molecular weight of 506.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 70100826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).