2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid

C15H15FN2O2S — CID 66052139

IUPAC2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(CSc2ccccc2F)ncc1C(=O)O
InChIInChI=1S/C15H15FN2O2S/c1-2-5-12-10(15(19)20)8-17-14(18-12)9-21-13-7-4-3-6-11(13)16/h3-4,6-8H,2,5,9H2,1H3,(H,19,20)
InChIKeyPVNBIFVVWNYSRN-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.56
Rot. Bonds6

About 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid

2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid (PubChem CID 66052139) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
PubChem CID66052139
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(CSc2ccccc2F)ncc1C(=O)O
InChIInChI=1S/C15H15FN2O2S/c1-2-5-12-10(15(19)20)8-17-14(18-12)9-21-13-7-4-3-6-11(13)16/h3-4,6-8H,2,5,9H2,1H3,(H,19,20)
InChIKeyPVNBIFVVWNYSRN-UHFFFAOYSA-N
XLogP3.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66098244
4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66053685
4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66098245
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66154290
ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate
CID 102972384
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidine
CID 66293770
[2-[(2-fluorophenyl)sulfanylmethyl]-5-methylpyrimidin-4-yl]methanamine
CID 114245147
4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
CID 79964753
4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 55079363
4-propyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 55086619
4-propyl-2-(pyridin-3-ylmethyl)pyrimidine-5-carboxylic acid
CID 62551555

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid (CID 66052139) is 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid is CCCc1nc(CSc2ccccc2F)ncc1C(=O)O.
What is the InChIKey of 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid?
The InChIKey is PVNBIFVVWNYSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-2-5-12-10(15(19)20)8-17-14(18-12)9-21-13-7-4-3-6-11(13)16/h3-4,6-8H,2,5,9H2,1H3,(H,19,20).
What are the key properties of 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid?
2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 66052139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).