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

C13H14N4O — CID 136989310

IUPAC4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCNCc3ccccc32)nc[nH]1
InChIInChI=1S/C13H14N4O/c18-13-7-12(15-9-16-13)17-6-5-14-8-10-3-1-2-4-11(10)17/h1-4,7,9,14H,5-6,8H2,(H,15,16,18)
InChIKeyJPHZGUZUVODQDQ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.01
Rot. Bonds1

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

4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136989310) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
PubChem CID136989310
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCNCc3ccccc32)nc[nH]1
InChIInChI=1S/C13H14N4O/c18-13-7-12(15-9-16-13)17-6-5-14-8-10-3-1-2-4-11(10)17/h1-4,7,9,14H,5-6,8H2,(H,15,16,18)
InChIKeyJPHZGUZUVODQDQ-UHFFFAOYSA-N
XLogP1.01
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one
CID 136977901
1-(6-propan-2-ylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101275
1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100951
1-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101354
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
1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79718724
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
CID 63101108
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide
CID 63100541
4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-1H-pyrimidin-6-one
CID 136977930
4,5-dimethyl-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1,3-thiazole
CID 65168905
4-(2,2-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136978401

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one (CID 136989310) is 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one is O=c1cc(N2CCNCc3ccccc32)nc[nH]1.
What is the InChIKey of 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is JPHZGUZUVODQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c18-13-7-12(15-9-16-13)17-6-5-14-8-10-3-1-2-4-11(10)17/h1-4,7,9,14H,5-6,8H2,(H,15,16,18).
What are the key properties of 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one?
4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 242.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136989310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).