2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid

C15H17N3O2S — CID 82169953

IUPAC2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid
SMILESCCCNc1cc(C(=O)O)nc(CSc2ccccc2)n1
InChIInChI=1S/C15H17N3O2S/c1-2-8-16-13-9-12(15(19)20)17-14(18-13)10-21-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyWWIOPJHUOINCLB-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.29
Rot. Bonds7

About 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid

2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid (PubChem CID 82169953) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid
PubChem CID82169953
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid
SMILESCCCNc1cc(C(=O)O)nc(CSc2ccccc2)n1
InChIInChI=1S/C15H17N3O2S/c1-2-8-16-13-9-12(15(19)20)17-14(18-13)10-21-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyWWIOPJHUOINCLB-UHFFFAOYSA-N
XLogP3.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
CID 82169840
2-[(4-fluorophenoxy)methyl]-6-(propylamino)pyrimidine-4-carboxylic acid
CID 82169959
2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-N-propylpyrimidin-4-amine
CID 66065324
2-ethyl-6-(ethylamino)pyrimidine-4-carboxylic acid
CID 82169792
[2-(phenylsulfanylmethyl)-6-propylpyrimidin-4-yl]hydrazine
CID 65143778
3-(phenylsulfanylmethyl)-N-propyl-1,2,4-thiadiazol-5-amine
CID 65268704
3-(phenylsulfanylmethyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 65143451
6-anilino-2-ethylpyrimidine-4-carboxylic acid
CID 82293665
5-bromo-6-ethyl-2-(phenylsulfanylmethyl)-N-propylpyrimidin-4-amine
CID 66298866
2-(benzylsulfanylmethyl)-6-methyl-N-propylpyrimidin-4-amine
CID 80654078
6-phenyl-2-(propan-2-ylsulfanylmethyl)-N-propylpyrimidin-4-amine
CID 65132208
2-(ethylsulfanylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 82169908

Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid (CID 82169953) is 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid is CCCNc1cc(C(=O)O)nc(CSc2ccccc2)n1.
What is the InChIKey of 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid?
The InChIKey is WWIOPJHUOINCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-8-16-13-9-12(15(19)20)17-14(18-13)10-21-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid?
2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid has a molecular weight of 303.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).