1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one

C16H23N7O — CID 131682921

IUPAC1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN(C)Cc1nnn2c1CN(C(=O)CCc1cncnc1)CCC2
InChIInChI=1S/C16H23N7O/c1-21(2)10-14-15-11-22(6-3-7-23(15)20-19-14)16(24)5-4-13-8-17-12-18-9-13/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyWCCHKAHQWCHMPE-UHFFFAOYSA-N
MW329.41 g/mol
LogP0.49
Rot. Bonds5

About 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one

1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131682921) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131682921
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCN(C)Cc1nnn2c1CN(C(=O)CCc1cncnc1)CCC2
InChIInChI=1S/C16H23N7O/c1-21(2)10-14-15-11-22(6-3-7-23(15)20-19-14)16(24)5-4-13-8-17-12-18-9-13/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyWCCHKAHQWCHMPE-UHFFFAOYSA-N
XLogP0.49
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-(3-pyrimidin-5-ylpropanoyl)azetidine-3-carboxylic acid
CID 167921042
1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131683667
(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131691282
N-[(4R)-1-[3-(5-methylfuran-2-yl)propanoyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129337128
methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50949120
8-(3-pyrimidin-5-ylpropanoyl)-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[3.5]nonan-3-one
CID 131683728
3-pyrimidin-5-ylpropanamide
CID 91363418
N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide
CID 136553878
5-methyl-2-(3-pyrimidin-5-ylpropanoyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131682883
(2-methylpyrazol-3-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131687578
1-[7-(2-methylpropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131683938
(3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131683146

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131682921) is 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one is CN(C)Cc1nnn2c1CN(C(=O)CCc1cncnc1)CCC2.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is WCCHKAHQWCHMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-21(2)10-14-15-11-22(6-3-7-23(15)20-19-14)16(24)5-4-13-8-17-12-18-9-13/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one?
1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 329.41 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131682921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).