[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone

C17H20N4O — CID 96509869

IUPAC[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2c3ccccc3N(C)CC[C@H]2C)n1
InChIInChI=1S/C17H20N4O/c1-12-9-11-20(3)15-6-4-5-7-16(15)21(12)17(22)14-8-10-18-13(2)19-14/h4-8,10,12H,9,11H2,1-3H3/t12-/m1/s1
InChIKeyFEKGADRQICHZSR-GFCCVEGCSA-N
MW296.37 g/mol
LogP2.66
Rot. Bonds1

About [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone

[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone (PubChem CID 96509869) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone
PubChem CID96509869
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2c3ccccc3N(C)CC[C@H]2C)n1
InChIInChI=1S/C17H20N4O/c1-12-9-11-20(3)15-6-4-5-7-16(15)21(12)17(22)14-8-10-18-13(2)19-14/h4-8,10,12H,9,11H2,1-3H3/t12-/m1/s1
InChIKeyFEKGADRQICHZSR-GFCCVEGCSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone 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

(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 71873473
1-(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 71920972
[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 95143975
1-[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]ethanone
CID 47255982
methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate
CID 99819740
(2-methyl-2,3-dihydroindol-1-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109309496
(3-aminoazetidin-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 130925967
(2-methyl-2,3-dihydroindol-1-yl)-[2-(2-methylpropylamino)pyrimidin-4-yl]methanone
CID 109296868
1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 23241545
(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 123694464
2-cyclohexyl-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529765
[(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 155900636

Frequently Asked Questions

What is the IUPAC name of [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone (CID 96509869) is [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone is Cc1nccc(C(=O)N2c3ccccc3N(C)CC[C@H]2C)n1.
What is the InChIKey of [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is FEKGADRQICHZSR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-9-11-20(3)15-6-4-5-7-16(15)21(12)17(22)14-8-10-18-13(2)19-14/h4-8,10,12H,9,11H2,1-3H3/t12-/m1/s1.
What are the key properties of [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone?
[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 296.37 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 96509869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).