4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H19N3O3S — CID 43169296

IUPAC4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCN(CC)CCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-15(5-2)6-7-19-10-9(11(16)17)8(3)13-12(18)14-10/h4-7H2,1-3H3,(H,16,17)(H,13,14,18)
InChIKeyQTCRDPBPDIDJRH-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.21
Rot. Bonds7

About 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169296) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169296
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCN(CC)CCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-4-15(5-2)6-7-19-10-9(11(16)17)8(3)13-12(18)14-10/h4-7H2,1-3H3,(H,16,17)(H,13,14,18)
InChIKeyQTCRDPBPDIDJRH-UHFFFAOYSA-N
XLogP1.21
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
CID 16227725
6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride
CID 71755853
6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43350679
6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 60922517
6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 64554144
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 81107372
6-methyl-2-oxo-4-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 113543774
6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 115513041
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium
CID 7585639
Ethyl 4-((2-(diethylamino)ethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585640

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169296) is 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCN(CC)CCSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is QTCRDPBPDIDJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-15(5-2)6-7-19-10-9(11(16)17)8(3)13-12(18)14-10/h4-7H2,1-3H3,(H,16,17)(H,13,14,18).
What are the key properties of 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).