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BTBJASNQQJJTFY-UHFFFAOYSA-N

C13H14BrN5O — CID 69024687

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC10-amino-3-bromo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESNC1CCCCn2c1nc(-c1ccncn1)c(Br)c2=O
InChIInChI=1S/C13H14BrN5O/c14-10-11(9-4-5-16-7-17-9)18-12-8(15)3-1-2-6-19(12)13(10)20/h4-5,7-8H,1-3,6,15H2
InChIKeyBTBJASNQQJJTFY-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.65
Rot. Bonds1

About BTBJASNQQJJTFY-UHFFFAOYSA-N

BTBJASNQQJJTFY-UHFFFAOYSA-N (PubChem CID 69024687) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is 10-amino-3-bromo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound NameBTBJASNQQJJTFY-UHFFFAOYSA-N
PubChem CID69024687
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name10-amino-3-bromo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESNC1CCCCn2c1nc(-c1ccncn1)c(Br)c2=O
InChIInChI=1S/C13H14BrN5O/c14-10-11(9-4-5-16-7-17-9)18-12-8(15)3-1-2-6-19(12)13(10)20/h4-5,7-8H,1-3,6,15H2
InChIKeyBTBJASNQQJJTFY-UHFFFAOYSA-N
XLogP1.65
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of BTBJASNQQJJTFY-UHFFFAOYSA-N?
The IUPAC name of BTBJASNQQJJTFY-UHFFFAOYSA-N (CID 69024687) is 10-amino-3-bromo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for BTBJASNQQJJTFY-UHFFFAOYSA-N?
The canonical SMILES for BTBJASNQQJJTFY-UHFFFAOYSA-N is NC1CCCCn2c1nc(-c1ccncn1)c(Br)c2=O.
What is the InChIKey of BTBJASNQQJJTFY-UHFFFAOYSA-N?
The InChIKey is BTBJASNQQJJTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c14-10-11(9-4-5-16-7-17-9)18-12-8(15)3-1-2-6-19(12)13(10)20/h4-5,7-8H,1-3,6,15H2.
What are the key properties of BTBJASNQQJJTFY-UHFFFAOYSA-N?
BTBJASNQQJJTFY-UHFFFAOYSA-N has a molecular weight of 336.19 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for BTBJASNQQJJTFY-UHFFFAOYSA-N is sourced from PubChem (CID 69024687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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