9H-pyrimido[4,5-b]azepine

C8H7N3 — CID 45080354

IUPAC9H-pyrimido[4,5-b]azepine
SMILESC1=CNc2ncncc2C=C1
InChIInChI=1S/C8H7N3/c1-2-4-10-8-7(3-1)5-9-6-11-8/h1-6H,(H,9,10,11)
InChIKeyPCPILDOZXKKWOH-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.43
Rot. Bonds

About 9H-pyrimido[4,5-b]azepine

9H-pyrimido[4,5-b]azepine (PubChem CID 45080354) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 9H-pyrimido[4,5-b]azepine.

Molecular Properties

Compound Name9H-pyrimido[4,5-b]azepine
PubChem CID45080354
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name9H-pyrimido[4,5-b]azepine
SMILESC1=CNc2ncncc2C=C1
InChIInChI=1S/C8H7N3/c1-2-4-10-8-7(3-1)5-9-6-11-8/h1-6H,(H,9,10,11)
InChIKeyPCPILDOZXKKWOH-UHFFFAOYSA-N
XLogP1.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Simpinicline
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5-Ethenylpyrimidin-2-amine
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2-Amino-8h-pyrido[2,3-d]pyrimidine
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7H-pyrimido[4,5-b]azepine
CID 54228713
N5H5EX53UR
CID 10154289
(S,E)-5-(2-(Pyrrolidin-3-yl)vinyl)pyrimidine
CID 11672753
Methyl[4-(pyrimidin-5-yl)but-3-en-1-yl]amine
CID 15860334
5-[(E)-prop-1-enyl]-2-(trifluoromethyl)pyrimidine
CID 67952573
5-Prop-1-enyl-2-(trifluoromethyl)pyrimidine
CID 77437459
2-chloro-5-[(E)-4,4,4-trifluorobut-1-enyl]pyrimidine
CID 89524266

Frequently Asked Questions

What is the IUPAC name of 9H-pyrimido[4,5-b]azepine?
The IUPAC name of 9H-pyrimido[4,5-b]azepine (CID 45080354) is 9H-pyrimido[4,5-b]azepine.
What is the SMILES notation for 9H-pyrimido[4,5-b]azepine?
The canonical SMILES for 9H-pyrimido[4,5-b]azepine is C1=CNc2ncncc2C=C1.
What is the InChIKey of 9H-pyrimido[4,5-b]azepine?
The InChIKey is PCPILDOZXKKWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-2-4-10-8-7(3-1)5-9-6-11-8/h1-6H,(H,9,10,11).
What are the key properties of 9H-pyrimido[4,5-b]azepine?
9H-pyrimido[4,5-b]azepine has a molecular weight of 145.16 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-pyrimido[4,5-b]azepine is sourced from PubChem (CID 45080354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).