2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide

C23H29N5O2 — CID 97069291

IUPAC2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N(C)[C@@H](CCO)c3ccccc3)c2C)n1
InChIInChI=1S/C23H29N5O2/c1-15-13-16(2)25-23(24-15)28-18(4)20(17(3)26-28)14-22(30)27(5)21(11-12-29)19-9-7-6-8-10-19/h6-10,13,21,29H,11-12,14H2,1-5H3/t21-/m0/s1
InChIKeyBQXSFTUFXYJOQM-NRFANRHFSA-N
MW407.52 g/mol
LogP3.02
Rot. Bonds7

About 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide (PubChem CID 97069291) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide
PubChem CID97069291
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N(C)[C@@H](CCO)c3ccccc3)c2C)n1
InChIInChI=1S/C23H29N5O2/c1-15-13-16(2)25-23(24-15)28-18(4)20(17(3)26-28)14-22(30)27(5)21(11-12-29)19-9-7-6-8-10-19/h6-10,13,21,29H,11-12,14H2,1-5H3/t21-/m0/s1
InChIKeyBQXSFTUFXYJOQM-NRFANRHFSA-N
XLogP3.02
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)-2-oxoethyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 39949622
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55596547
(3R)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-3-phenylpropan-1-ol
CID 97237931
1-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539925
N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide
CID 60554252
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 31908104
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide
CID 55596196
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553835
N-cyclopropyl-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55596695
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 55595726
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 95191625
N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 55580989

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide?
The IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide (CID 97069291) is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide.
What is the SMILES notation for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide?
The canonical SMILES for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide is Cc1cc(C)nc(-n2nc(C)c(CC(=O)N(C)[C@@H](CCO)c3ccccc3)c2C)n1.
What is the InChIKey of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide?
The InChIKey is BQXSFTUFXYJOQM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-15-13-16(2)25-23(24-15)28-18(4)20(17(3)26-28)14-22(30)27(5)21(11-12-29)19-9-7-6-8-10-19/h6-10,13,21,29H,11-12,14H2,1-5H3/t21-/m0/s1.
What are the key properties of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide?
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide has a molecular weight of 407.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide is sourced from PubChem (CID 97069291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).