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

C21H25N5O2 — CID 135885890

IUPAC3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCCc3ccccc3)c2C)n1
InChIInChI=1S/C21H25N5O2/c1-14-13-20(28)24-21(23-14)26-16(3)18(15(2)25-26)9-10-19(27)22-12-11-17-7-5-4-6-8-17/h4-8,13H,9-12H2,1-3H3,(H,22,27)(H,23,24,28)
InChIKeyCRWSFDHLBFEWAK-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.17
Rot. Bonds7

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

3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide (PubChem CID 135885890) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide
PubChem CID135885890
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCCc3ccccc3)c2C)n1
InChIInChI=1S/C21H25N5O2/c1-14-13-20(28)24-21(23-14)26-16(3)18(15(2)25-26)9-10-19(27)22-12-11-17-7-5-4-6-8-17/h4-8,13H,9-12H2,1-3H3,(H,22,27)(H,23,24,28)
InChIKeyCRWSFDHLBFEWAK-UHFFFAOYSA-N
XLogP2.17
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(2-phenylethyl)propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide (CID 135885890) is 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide is Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCCc3ccccc3)c2C)n1.
What is the InChIKey of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is CRWSFDHLBFEWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-13-20(28)24-21(23-14)26-16(3)18(15(2)25-26)9-10-19(27)22-12-11-17-7-5-4-6-8-17/h4-8,13H,9-12H2,1-3H3,(H,22,27)(H,23,24,28).
What are the key properties of 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide?
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 379.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-phenylethyl)propanamide is sourced from PubChem (CID 135885890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).