2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C16H19N3 — CID 54584720

IUPAC2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1ccc(CCc2ncc3c(n2)CCNCC3)cc1
InChIInChI=1S/C16H19N3/c1-2-4-13(5-3-1)6-7-16-18-12-14-8-10-17-11-9-15(14)19-16/h1-5,12,17H,6-11H2
InChIKeyJLTBMCJFVPUFML-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.95
Rot. Bonds3

About 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 54584720) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID54584720
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1ccc(CCc2ncc3c(n2)CCNCC3)cc1
InChIInChI=1S/C16H19N3/c1-2-4-13(5-3-1)6-7-16-18-12-14-8-10-17-11-9-15(14)19-16/h1-5,12,17H,6-11H2
InChIKeyJLTBMCJFVPUFML-UHFFFAOYSA-N
XLogP1.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 54584720) is 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is c1ccc(CCc2ncc3c(n2)CCNCC3)cc1.
What is the InChIKey of 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is JLTBMCJFVPUFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-2-4-13(5-3-1)6-7-16-18-12-14-8-10-17-11-9-15(14)19-16/h1-5,12,17H,6-11H2.
What are the key properties of 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 253.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 54584720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).