3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide

C18H21N5O2S — CID 135885889

IUPAC3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCc3cccs3)c2C)n1
InChIInChI=1S/C18H21N5O2S/c1-11-9-17(25)21-18(20-11)23-13(3)15(12(2)22-23)6-7-16(24)19-10-14-5-4-8-26-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,24)(H,20,21,25)
InChIKeyXBMRXVKBQDXIFM-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.19
Rot. Bonds6

About 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide

3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 135885889) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID135885889
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCc3cccs3)c2C)n1
InChIInChI=1S/C18H21N5O2S/c1-11-9-17(25)21-18(20-11)23-13(3)15(12(2)22-23)6-7-16(24)19-10-14-5-4-8-26-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,24)(H,20,21,25)
InChIKeyXBMRXVKBQDXIFM-UHFFFAOYSA-N
XLogP2.19
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 135885889) is 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide is Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCc3cccs3)c2C)n1.
What is the InChIKey of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is XBMRXVKBQDXIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-11-9-17(25)21-18(20-11)23-13(3)15(12(2)22-23)6-7-16(24)19-10-14-5-4-8-26-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,24)(H,20,21,25).
What are the key properties of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide?
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 371.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 135885889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).