2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one

C14H16N4O — CID 136977901

IUPAC2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCNCc3ccccc32)cc(=O)[nH]1
InChIInChI=1S/C14H16N4O/c1-10-16-13(8-14(19)17-10)18-7-6-15-9-11-4-2-3-5-12(11)18/h2-5,8,15H,6-7,9H2,1H3,(H,16,17,19)
InChIKeyRGWWBOYQFMVACX-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.32
Rot. Bonds1

About 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one

2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136977901) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
PubChem CID136977901
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCNCc3ccccc32)cc(=O)[nH]1
InChIInChI=1S/C14H16N4O/c1-10-16-13(8-14(19)17-10)18-7-6-15-9-11-4-2-3-5-12(11)18/h2-5,8,15H,6-7,9H2,1H3,(H,16,17,19)
InChIKeyRGWWBOYQFMVACX-UHFFFAOYSA-N
XLogP1.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
CID 136989310
1-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101354
1-(6-propan-2-ylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101275
4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole
CID 65168905
1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100951
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide
CID 63100541
1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79718724
4-(2,2-dimethylpiperazin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136978409
1-(1-methyl-4-nitropyrazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103080240
1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 104606317
1-(5-bromo-3-chloro-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103582761
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
CID 63101108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one (CID 136977901) is 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one is Cc1nc(N2CCNCc3ccccc32)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is RGWWBOYQFMVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10-16-13(8-14(19)17-10)18-7-6-15-9-11-4-2-3-5-12(11)18/h2-5,8,15H,6-7,9H2,1H3,(H,16,17,19).
What are the key properties of 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one?
2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 256.31 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).