3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide

C18H22N4O2S — CID 166298523

IUPAC3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc3c(c2)CNCC3)c(=O)[nH]1
InChIInChI=1S/C18H22N4O2S/c1-11-15(17(24)22-18(20-11)25-2)5-6-16(23)21-14-4-3-12-7-8-19-10-13(12)9-14/h3-4,9,19H,5-8,10H2,1-2H3,(H,21,23)(H,20,22,24)
InChIKeyJKMIXJJQPINXRV-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.02
Rot. Bonds5

About 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide (PubChem CID 166298523) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide.

Molecular Properties

Compound Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
PubChem CID166298523
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc3c(c2)CNCC3)c(=O)[nH]1
InChIInChI=1S/C18H22N4O2S/c1-11-15(17(24)22-18(20-11)25-2)5-6-16(23)21-14-4-3-12-7-8-19-10-13(12)9-14/h3-4,9,19H,5-8,10H2,1-2H3,(H,21,23)(H,20,22,24)
InChIKeyJKMIXJJQPINXRV-UHFFFAOYSA-N
XLogP2.02
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135667493
N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296529
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137309458
N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137309139
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
CID 119581012
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 137284829
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide;hydrochloride
CID 119581065
N-(4-bromo-2-chlorophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137288214
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 137296539
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135954920
N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296546

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide?
The IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide (CID 166298523) is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide.
What is the SMILES notation for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide?
The canonical SMILES for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide is CSc1nc(C)c(CCC(=O)Nc2ccc3c(c2)CNCC3)c(=O)[nH]1.
What is the InChIKey of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide?
The InChIKey is JKMIXJJQPINXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-11-15(17(24)22-18(20-11)25-2)5-6-16(23)21-14-4-3-12-7-8-19-10-13(12)9-14/h3-4,9,19H,5-8,10H2,1-2H3,(H,21,23)(H,20,22,24).
What are the key properties of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide?
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide has a molecular weight of 358.47 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide is sourced from PubChem (CID 166298523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).