N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide

C21H22N4O5S — CID 166197996

IUPACN-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
SMILESCN(C(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)C1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C21H22N4O5S/c1-23(16-10-11-24(13-16)31(2,29)30)19(26)14-8-9-17-18(12-14)22-21(28)25(20(17)27)15-6-4-3-5-7-15/h3-9,12,16H,10-11,13H2,1-2H3,(H,22,28)
InChIKeyMYHOFAZVYQQCFO-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.78
Rot. Bonds4

About N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide

N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide (PubChem CID 166197996) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
PubChem CID166197996
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
SMILESCN(C(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)C1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C21H22N4O5S/c1-23(16-10-11-24(13-16)31(2,29)30)19(26)14-8-9-17-18(12-14)22-21(28)25(20(17)27)15-6-4-3-5-7-15/h3-9,12,16H,10-11,13H2,1-2H3,(H,22,28)
InChIKeyMYHOFAZVYQQCFO-UHFFFAOYSA-N
XLogP0.78
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Pelanserin
CID 65435
3-(3-fluorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196629
3-(4-fluorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196630
3-cyclohexyl-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196633
3-(4-chlorobenzyl)-2,4-dioxo-N-(2-(pyrrolidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 44422402
3-[(4-Methylphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 2271911
3-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-phenyl-2,3-dihydro-4(1H)-quinazolinone
CID 2813225
2-(4-Methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-dihydroquinazolin-4-one
CID 2815279
N-Cyclohexyl-2-(3-ethyl-2,4-dioxo-3,4-dihydro-2H-quinazolin-1-yl)-acetamide
CID 6502162
2-(1-{[(3-Ethylphenyl)carbamoyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL)-N-(2-phenylethyl)acetamide
CID 2134312
Ethyl 4-{[3-(2-cyclohex-1-en-1-ylethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-7-yl]carbonyl}piperazine-1-carboxylate
CID 3237084
3-(2-cyclohex-1-en-1-ylethyl)-7-[(4-ethylpiperazin-1-yl)carbonyl]quinazoline-2,4(1H,3H)-dione
CID 3237783

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide?
The IUPAC name of N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide (CID 166197996) is N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide is CN(C(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)C1CCN(S(C)(=O)=O)C1.
What is the InChIKey of N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide?
The InChIKey is MYHOFAZVYQQCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-23(16-10-11-24(13-16)31(2,29)30)19(26)14-8-9-17-18(12-14)22-21(28)25(20(17)27)15-6-4-3-5-7-15/h3-9,12,16H,10-11,13H2,1-2H3,(H,22,28).
What are the key properties of N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide?
N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylsulfonylpyrrolidin-3-yl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 166197996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).