2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide

C18H22N4O4S — CID 135493557

IUPAC2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCc3c2nc(NC(=O)C(C)(C)C)[nH]c3=O)cc1
InChIInChI=1S/C18H22N4O4S/c1-11-5-7-12(8-6-11)27(25,26)22-10-9-13-14(22)19-17(20-15(13)23)21-16(24)18(2,3)4/h5-8H,9-10H2,1-4H3,(H2,19,20,21,23,24)
InChIKeyPBEASHOUBVEVNV-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.81
Rot. Bonds3

About 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide

2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide (PubChem CID 135493557) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide
PubChem CID135493557
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCc3c2nc(NC(=O)C(C)(C)C)[nH]c3=O)cc1
InChIInChI=1S/C18H22N4O4S/c1-11-5-7-12(8-6-11)27(25,26)22-10-9-13-14(22)19-17(20-15(13)23)21-16(24)18(2,3)4/h5-8H,9-10H2,1-4H3,(H2,19,20,21,23,24)
InChIKeyPBEASHOUBVEVNV-UHFFFAOYSA-N
XLogP1.81
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide
CID 136711713
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CID 101444934
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
CID 101424960
methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
CID 14690384
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
methyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydroindole-4-carboxylate
CID 11069487
tert-butyl N-amino-N-[5-(4-methylphenyl)sulfonyl-6,7-dihydropyrrolo[2,3-b]pyrazin-2-yl]carbamate
CID 70944299
1-(4-fluorophenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline
CID 20996246
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860929
7-methyl-1-(4-propan-2-ylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]quinoline
CID 20996313
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide (CID 135493557) is 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide is Cc1ccc(S(=O)(=O)N2CCc3c2nc(NC(=O)C(C)(C)C)[nH]c3=O)cc1.
What is the InChIKey of 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide?
The InChIKey is PBEASHOUBVEVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11-5-7-12(8-6-11)27(25,26)22-10-9-13-14(22)19-17(20-15(13)23)21-16(24)18(2,3)4/h5-8H,9-10H2,1-4H3,(H2,19,20,21,23,24).
What are the key properties of 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide?
2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide has a molecular weight of 390.47 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide is sourced from PubChem (CID 135493557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).