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

C13H12BrN3O3 — CID 136970434

IUPAC5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2ccc3c(c2)OCCCO3)c1Br
InChIInChI=1S/C13H12BrN3O3/c14-11-12(15-7-16-13(11)18)17-8-2-3-9-10(6-8)20-5-1-4-19-9/h2-3,6-7H,1,4-5H2,(H2,15,16,17,18)
InChIKeyYAFMRDFKCMLZMG-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.44
Rot. Bonds2

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

5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one (PubChem CID 136970434) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one
PubChem CID136970434
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2ccc3c(c2)OCCCO3)c1Br
InChIInChI=1S/C13H12BrN3O3/c14-11-12(15-7-16-13(11)18)17-8-2-3-9-10(6-8)20-5-1-4-19-9/h2-3,6-7H,1,4-5H2,(H2,15,16,17,18)
InChIKeyYAFMRDFKCMLZMG-UHFFFAOYSA-N
XLogP2.44
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 114836561
5-bromo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one
CID 136970437
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyridin-2-amine
CID 84604425
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyridin-2-amine
CID 84604430
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136692107
5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791347
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
CID 103077918
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
CID 43143014
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80747835
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80747944
3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 107056708
5-bromo-4-(2,6-dichloroanilino)-1H-pyrimidin-6-one
CID 136971359

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one (CID 136970434) is 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2ccc3c(c2)OCCCO3)c1Br.
What is the InChIKey of 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one?
The InChIKey is YAFMRDFKCMLZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-11-12(15-7-16-13(11)18)17-8-2-3-9-10(6-8)20-5-1-4-19-9/h2-3,6-7H,1,4-5H2,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one has a molecular weight of 338.16 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136970434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).