2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide

C20H22N6O3 — CID 135885950

IUPAC2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Nc3ccccc3C(N)=O)c2C)n1
InChIInChI=1S/C20H22N6O3/c1-11-10-18(28)24-20(22-11)26-13(3)14(12(2)25-26)8-9-17(27)23-16-7-5-4-6-15(16)19(21)29/h4-7,10H,8-9H2,1-3H3,(H2,21,29)(H,23,27)(H,22,24,28)
InChIKeyLGBIVTZRMYVAHT-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.55
Rot. Bonds6

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

2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide (PubChem CID 135885950) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide.

Molecular Properties

Compound Name2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide
PubChem CID135885950
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Nc3ccccc3C(N)=O)c2C)n1
InChIInChI=1S/C20H22N6O3/c1-11-10-18(28)24-20(22-11)26-13(3)14(12(2)25-26)8-9-17(27)23-16-7-5-4-6-15(16)19(21)29/h4-7,10H,8-9H2,1-3H3,(H2,21,29)(H,23,27)(H,22,24,28)
InChIKeyLGBIVTZRMYVAHT-UHFFFAOYSA-N
XLogP1.55
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 135885940
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 135885892
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 135885896
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
CID 135885938
2-[4-[4-(2-fluorophenyl)-3-oxobutyl]-3,5-dimethylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 161279997
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
2-[3,5-dimethyl-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135885880
2-[3-(3,6-dimethyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]benzamide
CID 30865584
2-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzamide
CID 6622537
3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 135892844
2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-propan-2-ylbenzamide
CID 55672775
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-fluorophenyl)propanamide
CID 9403845

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide?
The IUPAC name of 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide (CID 135885950) is 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide.
What is the SMILES notation for 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide?
The canonical SMILES for 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide is Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Nc3ccccc3C(N)=O)c2C)n1.
What is the InChIKey of 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide?
The InChIKey is LGBIVTZRMYVAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-11-10-18(28)24-20(22-11)26-13(3)14(12(2)25-26)8-9-17(27)23-16-7-5-4-6-15(16)19(21)29/h4-7,10H,8-9H2,1-3H3,(H2,21,29)(H,23,27)(H,22,24,28).
What are the key properties of 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide?
2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide has a molecular weight of 394.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]benzamide is sourced from PubChem (CID 135885950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).