2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid

C16H17N3O3S — CID 22665575

IUPAC2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2CO)nc1Sc1ccccc1
InChIInChI=1S/C16H17N3O3S/c20-10-11-5-4-8-19(11)16-17-9-13(15(21)22)14(18-16)23-12-6-2-1-3-7-12/h1-3,6-7,9,11,20H,4-5,8,10H2,(H,21,22)
InChIKeyHWTGXYYMBMNJTF-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 22665575) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid
PubChem CID22665575
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2CO)nc1Sc1ccccc1
InChIInChI=1S/C16H17N3O3S/c20-10-11-5-4-8-19(11)16-17-9-13(15(21)22)14(18-16)23-12-6-2-1-3-7-12/h1-3,6-7,9,11,20H,4-5,8,10H2,(H,21,22)
InChIKeyHWTGXYYMBMNJTF-UHFFFAOYSA-N
XLogP2.29
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid (CID 22665575) is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCCC2CO)nc1Sc1ccccc1.
What is the InChIKey of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is HWTGXYYMBMNJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-10-11-5-4-8-19(11)16-17-9-13(15(21)22)14(18-16)23-12-6-2-1-3-7-12/h1-3,6-7,9,11,20H,4-5,8,10H2,(H,21,22).
What are the key properties of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid?
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 331.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 22665575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).