2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid

C13H15N3O3S — CID 43514190

IUPAC2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid
SMILESC#CCNC(=O)C(C)Sc1nc(C)nc(C)c1C(=O)O
InChIInChI=1S/C13H15N3O3S/c1-5-6-14-11(17)8(3)20-12-10(13(18)19)7(2)15-9(4)16-12/h1,8H,6H2,2-4H3,(H,14,17)(H,18,19)
InChIKeyPWTFDUAJYCVFKJ-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.02
Rot. Bonds5

About 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid

2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid (PubChem CID 43514190) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid
PubChem CID43514190
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid
SMILESC#CCNC(=O)C(C)Sc1nc(C)nc(C)c1C(=O)O
InChIInChI=1S/C13H15N3O3S/c1-5-6-14-11(17)8(3)20-12-10(13(18)19)7(2)15-9(4)16-12/h1,8H,6H2,2-4H3,(H,14,17)(H,18,19)
InChIKeyPWTFDUAJYCVFKJ-UHFFFAOYSA-N
XLogP1.02
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514193
2,4-dimethyl-6-(2-methylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770418
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145388
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60675395
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 42883921
5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid
CID 63943351
2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 42883471
N-benzyl-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78452543
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 102630049
3-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-2-methylpropanoic acid
CID 62676218
(2S)-2-(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 25474370

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid (CID 43514190) is 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid is C#CCNC(=O)C(C)Sc1nc(C)nc(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid?
The InChIKey is PWTFDUAJYCVFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-5-6-14-11(17)8(3)20-12-10(13(18)19)7(2)15-9(4)16-12/h1,8H,6H2,2-4H3,(H,14,17)(H,18,19).
What are the key properties of 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid?
2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid has a molecular weight of 293.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).