10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one

C8H10BrN3O — CID 82386035

IUPAC10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one
SMILESO=c1ncn2c(c1Br)NCCCC2
InChIInChI=1S/C8H10BrN3O/c9-6-7-10-3-1-2-4-12(7)5-11-8(6)13/h5,10H,1-4H2
InChIKeyJRUYWHGKUOFIQF-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.21
Rot. Bonds

About 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one

10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one (PubChem CID 82386035) has the molecular formula C8H10BrN3O and a molecular weight of 244.09 g/mol. Its IUPAC name is 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one.

Molecular Properties

Compound Name10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one
PubChem CID82386035
Molecular FormulaC8H10BrN3O
Molecular Weight244.09 g/mol
Exact Mass243.00
IUPAC Name10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one
SMILESO=c1ncn2c(c1Br)NCCCC2
InChIInChI=1S/C8H10BrN3O/c9-6-7-10-3-1-2-4-12(7)5-11-8(6)13/h5,10H,1-4H2
InChIKeyJRUYWHGKUOFIQF-UHFFFAOYSA-N
XLogP1.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one?
The IUPAC name of 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one (CID 82386035) is 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one.
What is the SMILES notation for 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one?
The canonical SMILES for 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one is O=c1ncn2c(c1Br)NCCCC2.
What is the InChIKey of 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one?
The InChIKey is JRUYWHGKUOFIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O/c9-6-7-10-3-1-2-4-12(7)5-11-8(6)13/h5,10H,1-4H2.
What are the key properties of 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one?
10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one has a molecular weight of 244.09 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-2,3,4,5-tetrahydro-1H-pyrimido[1,6-a][1,3]diazepin-9-one is sourced from PubChem (CID 82386035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).