3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide

C18H21N7OS — CID 47035523

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccc(-n3cncn3)nc2)c(C)n1
InChIInChI=1S/C18H21N7OS/c1-12-15(13(2)24-18(23-12)27-3)5-7-17(26)21-9-14-4-6-16(20-8-14)25-11-19-10-22-25/h4,6,8,10-11H,5,7,9H2,1-3H3,(H,21,26)
InChIKeyFNPRBCKXRWPOSD-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.04
Rot. Bonds7

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide (PubChem CID 47035523) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide
PubChem CID47035523
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccc(-n3cncn3)nc2)c(C)n1
InChIInChI=1S/C18H21N7OS/c1-12-15(13(2)24-18(23-12)27-3)5-7-17(26)21-9-14-4-6-16(20-8-14)25-11-19-10-22-25/h4,6,8,10-11H,5,7,9H2,1-3H3,(H,21,26)
InChIKeyFNPRBCKXRWPOSD-UHFFFAOYSA-N
XLogP2.04
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]propanamide
CID 47060882
N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 9305602
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 18281225
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55637121
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 60515902
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CID 56551886
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55820094
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55769274
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 8927521
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-phenylmethoxyphenyl)methyl]propanamide
CID 55806270
3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide (CID 47035523) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide is CSc1nc(C)c(CCC(=O)NCc2ccc(-n3cncn3)nc2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide?
The InChIKey is FNPRBCKXRWPOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-12-15(13(2)24-18(23-12)27-3)5-7-17(26)21-9-14-4-6-16(20-8-14)25-11-19-10-22-25/h4,6,8,10-11H,5,7,9H2,1-3H3,(H,21,26).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide has a molecular weight of 383.48 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 47035523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).