5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid

C10H13N3O2S — CID 169474155

IUPAC5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCNCC=Cc1cnc(SC)nc1C(=O)O
InChIInChI=1S/C10H13N3O2S/c1-11-5-3-4-7-6-12-10(16-2)13-8(7)9(14)15/h3-4,6,11H,5H2,1-2H3,(H,14,15)
InChIKeyFLPQKFQLRBDTIH-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.13
Rot. Bonds5

About 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid

5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 169474155) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID169474155
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCNCC=Cc1cnc(SC)nc1C(=O)O
InChIInChI=1S/C10H13N3O2S/c1-11-5-3-4-7-6-12-10(16-2)13-8(7)9(14)15/h3-4,6,11H,5H2,1-2H3,(H,14,15)
InChIKeyFLPQKFQLRBDTIH-UHFFFAOYSA-N
XLogP1.13
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170484133
5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170828642
5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 171876505
4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid
CID 170483203
4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474117
methyl 5-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 22386205
5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 91290565
5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
CID 17014128
3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid
CID 169465848
5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170496168
4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;4-(methylamino)-2-methylsulfanylpyrimidin-5-ol
CID 157091027
2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474071

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 169474155) is 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid is CNCC=Cc1cnc(SC)nc1C(=O)O.
What is the InChIKey of 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is FLPQKFQLRBDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-11-5-3-4-7-6-12-10(16-2)13-8(7)9(14)15/h3-4,6,11H,5H2,1-2H3,(H,14,15).
What are the key properties of 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 169474155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).