N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide

C27H33N5O2 — CID 55580989

IUPACN-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
SMILESCCCCc1oc2ccccc2c1CN(C)C(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
InChIInChI=1S/C27H33N5O2/c1-7-8-12-25-23(21-11-9-10-13-24(21)34-25)16-31(6)26(33)15-22-19(4)30-32(20(22)5)27-28-17(2)14-18(3)29-27/h9-11,13-14H,7-8,12,15-16H2,1-6H3
InChIKeyHUKQQZRTQLFGFW-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.19
Rot. Bonds8

About N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide

N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide (PubChem CID 55580989) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
PubChem CID55580989
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
SMILESCCCCc1oc2ccccc2c1CN(C)C(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C
InChIInChI=1S/C27H33N5O2/c1-7-8-12-25-23(21-11-9-10-13-24(21)34-25)16-31(6)26(33)15-22-19(4)30-32(20(22)5)27-28-17(2)14-18(3)29-27/h9-11,13-14H,7-8,12,15-16H2,1-6H3
InChIKeyHUKQQZRTQLFGFW-UHFFFAOYSA-N
XLogP5.19
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51111502
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
CID 78808885
N-[2-(diethylamino)-2-oxoethyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 39949622
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 31441427
4-N-[(2-butyl-1-benzofuran-3-yl)methyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 60594549
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyloxane-4-carboxamide
CID 78808889
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide
CID 97069291
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-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylacetamide
CID 55867266
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
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 31441477
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(cyclopropanecarbonyl)-N-methylpiperidine-4-carboxamide
CID 51202160

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide (CID 55580989) is N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide is CCCCc1oc2ccccc2c1CN(C)C(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C.
What is the InChIKey of N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide?
The InChIKey is HUKQQZRTQLFGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-7-8-12-25-23(21-11-9-10-13-24(21)34-25)16-31(6)26(33)15-22-19(4)30-32(20(22)5)27-28-17(2)14-18(3)29-27/h9-11,13-14H,7-8,12,15-16H2,1-6H3.
What are the key properties of N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide?
N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide has a molecular weight of 459.59 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-1-benzofuran-3-yl)methyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 55580989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).