4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one

C12H20N4O — CID 136726440

IUPAC4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCCC1CN(C)CCCN1c1cc(=O)[nH]cn1
InChIInChI=1S/C12H20N4O/c1-3-10-8-15(2)5-4-6-16(10)11-7-12(17)14-9-13-11/h7,9-10H,3-6,8H2,1-2H3,(H,13,14,17)
InChIKeyBRSSFKRKWZUWIA-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.69
Rot. Bonds2

About 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one

4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136726440) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136726440
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
SMILESCCC1CN(C)CCCN1c1cc(=O)[nH]cn1
InChIInChI=1S/C12H20N4O/c1-3-10-8-15(2)5-4-6-16(10)11-7-12(17)14-9-13-11/h7,9-10H,3-6,8H2,1-2H3,(H,13,14,17)
InChIKeyBRSSFKRKWZUWIA-UHFFFAOYSA-N
XLogP0.69
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,4]Diazepan-1-yl-6-methyl-3H-pyrimidin-4-one
CID 135417614
4-[butan-2-yl(ethyl)amino]-1H-pyrimidin-6-one
CID 136449958
2-(1,4-diazepan-4-ium-1-yl)-4-methyl-1H-pyrimidin-6-one
CID 135459602
4-amino-2-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136077460
6-(3-Aminopyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one hydrochloride
CID 136562356
6-(3-Aminopyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one
CID 136562357
4-(3-amino-4-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136677210
N-ethyl-N-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanamide
CID 136713575
5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726418
5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726419
4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726420
4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726423

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one (CID 136726440) is 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is CCC1CN(C)CCCN1c1cc(=O)[nH]cn1.
What is the InChIKey of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is BRSSFKRKWZUWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-10-8-15(2)5-4-6-16(10)11-7-12(17)14-9-13-11/h7,9-10H,3-6,8H2,1-2H3,(H,13,14,17).
What are the key properties of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one?
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 236.32 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136726440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).