2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one

C20H22N6O2 — CID 163312730

IUPAC2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2CCc3nc(-c4ccccc4)nn3CC2)c(=O)[nH]1
InChIInChI=1S/C20H22N6O2/c1-13-16(20(28)22-14(2)21-13)12-18(27)25-9-8-17-23-19(24-26(17)11-10-25)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,21,22,28)
InChIKeyNAZLCNOHCPTJCR-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.27
Rot. Bonds3

About 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one

2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one (PubChem CID 163312730) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one
PubChem CID163312730
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2CCc3nc(-c4ccccc4)nn3CC2)c(=O)[nH]1
InChIInChI=1S/C20H22N6O2/c1-13-16(20(28)22-14(2)21-13)12-18(27)25-9-8-17-23-19(24-26(17)11-10-25)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,21,22,28)
InChIKeyNAZLCNOHCPTJCR-UHFFFAOYSA-N
XLogP1.27
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136911228
5-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136757579
5-[2-[(3S)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136757578
2,4-dimethyl-5-[2-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136702711
2,4-dimethyl-5-[2-oxo-2-(4-phenylmethoxypiperidin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 135881334
2,4-dimethyl-5-[2-oxo-2-[(3R)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-1H-pyrimidin-6-one
CID 136693380
4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid
CID 136804322
1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 50750374
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 50750252
2,4-dimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 135933971
2,4-dimethyl-5-[2-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136903624
2,4-dimethyl-5-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1H-pyrimidin-6-one
CID 135933975

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one (CID 163312730) is 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one is Cc1nc(C)c(CC(=O)N2CCc3nc(-c4ccccc4)nn3CC2)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one?
The InChIKey is NAZLCNOHCPTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-16(20(28)22-14(2)21-13)12-18(27)25-9-8-17-23-19(24-26(17)11-10-25)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,21,22,28).
What are the key properties of 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one?
2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one has a molecular weight of 378.44 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 163312730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).