4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one

C18H24N4O3 — CID 137345096

IUPAC4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCCN(C(=O)c3cc(C)oc3C)CC2)cc(=O)[nH]1
InChIInChI=1S/C18H24N4O3/c1-12-9-16(13(2)25-12)18(24)22-6-4-5-21(7-8-22)11-15-10-17(23)20-14(3)19-15/h9-10H,4-8,11H2,1-3H3,(H,19,20,23)
InChIKeyANLCJPUSAKQSQH-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.64
Rot. Bonds3

About 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one

4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137345096) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137345096
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CN2CCCN(C(=O)c3cc(C)oc3C)CC2)cc(=O)[nH]1
InChIInChI=1S/C18H24N4O3/c1-12-9-16(13(2)25-12)18(24)22-6-4-5-21(7-8-22)11-15-10-17(23)20-14(3)19-15/h9-10H,4-8,11H2,1-3H3,(H,19,20,23)
InChIKeyANLCJPUSAKQSQH-UHFFFAOYSA-N
XLogP1.64
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[[4-(3-chloropyridine-4-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one;formic acid
CID 154918620
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308395
5-[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 134710076
(2,5-dimethylfuran-3-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71782745
(2,5-dimethylfuran-3-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 78802306
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
methyl 5-[[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78898993
(2,5-dimethylfuran-3-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250280
[4-(3-aminopropyl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 43251237
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 31331971
(2,5-dimethylfuran-3-yl)-[(5S)-9-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97483264
5-bromo-6-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 75478454

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one (CID 137345096) is 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(CN2CCCN(C(=O)c3cc(C)oc3C)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ANLCJPUSAKQSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-9-16(13(2)25-12)18(24)22-6-4-5-21(7-8-22)11-15-10-17(23)20-14(3)19-15/h9-10H,4-8,11H2,1-3H3,(H,19,20,23).
What are the key properties of 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one?
4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 344.42 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylfuran-3-carbonyl)-1,4-diazepan-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137345096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).