10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine

C9H16N2 — CID 175841469

IUPAC10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine
SMILES[2H]C12CCCC=CN1CCCN2
InChIInChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h3,7,9-10H,1-2,4-6,8H2/i9D
InChIKeySSUJUUNLZQVZMO-QOWOAITPSA-N
MW153.25 g/mol
LogP1.31
Rot. Bonds

About 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine

10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine (PubChem CID 175841469) has the molecular formula C9H16N2 and a molecular weight of 153.25 g/mol. Its IUPAC name is 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine.

Molecular Properties

Compound Name10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine
PubChem CID175841469
Molecular FormulaC9H16N2
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine
SMILES[2H]C12CCCC=CN1CCCN2
InChIInChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h3,7,9-10H,1-2,4-6,8H2/i9D
InChIKeySSUJUUNLZQVZMO-QOWOAITPSA-N
XLogP1.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine?
The IUPAC name of 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine (CID 175841469) is 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine.
What is the SMILES notation for 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine?
The canonical SMILES for 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine is [2H]C12CCCC=CN1CCCN2.
What is the InChIKey of 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine?
The InChIKey is SSUJUUNLZQVZMO-QOWOAITPSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h3,7,9-10H,1-2,4-6,8H2/i9D.
What are the key properties of 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine?
10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine has a molecular weight of 153.25 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-deuterio-2,3,4,8,9,10-hexahydro-1H-pyrimido[1,2-a]azepine is sourced from PubChem (CID 175841469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).