6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid

C16H17N3O6S — CID 100802359

IUPAC6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(COc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c1=O
InChIInChI=1S/C16H17N3O6S/c20-15-13(16(21)22)9-17-14(18-15)10-25-11-3-5-12(6-4-11)26(23,24)19-7-1-2-8-19/h3-6,9H,1-2,7-8,10H2,(H,21,22)(H,17,18,20)
InChIKeyKQNNARLGUACETO-UHFFFAOYSA-N
MW379.39 g/mol
LogP0.83
Rot. Bonds6

About 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid

6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid (PubChem CID 100802359) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid
PubChem CID100802359
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(COc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c1=O
InChIInChI=1S/C16H17N3O6S/c20-15-13(16(21)22)9-17-14(18-15)10-25-11-3-5-12(6-4-11)26(23,24)19-7-1-2-8-19/h3-6,9H,1-2,7-8,10H2,(H,21,22)(H,17,18,20)
InChIKeyKQNNARLGUACETO-UHFFFAOYSA-N
XLogP0.83
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxo-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1H-pyrimidine-5-carboxylic acid
CID 53214769
4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 100802354
4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid
CID 70922935
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid
CID 68634599
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
3-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224683
2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 2567924
2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53218491
4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 53214919
N-butan-2-yl-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4695524
3-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 55755546

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid (CID 100802359) is 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(COc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c1=O.
What is the InChIKey of 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid?
The InChIKey is KQNNARLGUACETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c20-15-13(16(21)22)9-17-14(18-15)10-25-11-3-5-12(6-4-11)26(23,24)19-7-1-2-8-19/h3-6,9H,1-2,7-8,10H2,(H,21,22)(H,17,18,20).
What are the key properties of 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 100802359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).