4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one

C14H14N2O4 — CID 136692107

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(-c2ccc3c(c2)OCCCO3)nc[nH]c1=O
InChIInChI=1S/C14H14N2O4/c1-18-13-12(15-8-16-14(13)17)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyFKMJCOCLCSTKQP-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.61
Rot. Bonds2

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136692107) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136692107
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(-c2ccc3c(c2)OCCCO3)nc[nH]c1=O
InChIInChI=1S/C14H14N2O4/c1-18-13-12(15-8-16-14(13)17)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17)
InChIKeyFKMJCOCLCSTKQP-UHFFFAOYSA-N
XLogP1.61
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one
CID 136692126
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
CID 112558898
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
5-methoxy-4-(6-methyl-3-pyridinyl)-1H-pyrimidin-6-one
CID 136692798
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
5-methoxy-4-(4-propylphenyl)-1H-pyrimidin-6-one
CID 136955551
4-(5-fluoro-3-pyridinyl)-5-methoxy-1H-pyrimidin-6-one
CID 136692261
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one
CID 106515179
6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 44722490
5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791347
6-(1,3-benzodioxol-5-yl)-3H-quinazolin-4-one
CID 135858724
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one (CID 136692107) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one is COc1c(-c2ccc3c(c2)OCCCO3)nc[nH]c1=O.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is FKMJCOCLCSTKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-18-13-12(15-8-16-14(13)17)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 274.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136692107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).