2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide

C20H25N5O3 — CID 4914836

IUPAC2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C20H25N5O3/c1-5-24(6-2)17(27)11-28-16-9-7-15(8-10-16)19-18(14(4)26)13(3)23-20-21-12-22-25(19)20/h7-10,12,19H,5-6,11H2,1-4H3,(H,21,22,23)
InChIKeyFDTCMPXRKORBPF-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.40
Rot. Bonds7

About 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide

2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide (PubChem CID 4914836) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide
PubChem CID4914836
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C20H25N5O3/c1-5-24(6-2)17(27)11-28-16-9-7-15(8-10-16)19-18(14(4)26)13(3)23-20-21-12-22-25(19)20/h7-10,12,19H,5-6,11H2,1-4H3,(H,21,22,23)
InChIKeyFDTCMPXRKORBPF-UHFFFAOYSA-N
XLogP2.40
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136980597
1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135825785
2-[4-[(9S)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]phenoxy]-N,N-diethylacetamide
CID 135611358
methyl (7R)-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611353
butyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805836
1-[(7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732994
2-methoxyethyl (7S)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136829609
propyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827315
ethyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 746505
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
prop-2-enyl 7-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805564
1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 136801834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide (CID 4914836) is 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1.
What is the InChIKey of 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide?
The InChIKey is FDTCMPXRKORBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-5-24(6-2)17(27)11-28-16-9-7-15(8-10-16)19-18(14(4)26)13(3)23-20-21-12-22-25(19)20/h7-10,12,19H,5-6,11H2,1-4H3,(H,21,22,23).
What are the key properties of 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide?
2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide has a molecular weight of 383.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 4914836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).