[2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride

C16H29Cl2N5 — CID 82022696

IUPAC[2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride
SMILESCCN1CCc2nc(N3CCCCCC3)nc(CN)c2C1.Cl.Cl
InChIInChI=1S/C16H27N5.2ClH/c1-2-20-10-7-14-13(12-20)15(11-17)19-16(18-14)21-8-5-3-4-6-9-21;;/h2-12,17H2,1H3;2*1H
InChIKeyXGLSJMFLVYQMSO-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.54
Rot. Bonds3

About [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride

[2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride (PubChem CID 82022696) has the molecular formula C16H29Cl2N5 and a molecular weight of 362.35 g/mol. Its IUPAC name is [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride
PubChem CID82022696
Molecular FormulaC16H29Cl2N5
Molecular Weight362.35 g/mol
Exact Mass361.18
IUPAC Name[2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride
SMILESCCN1CCc2nc(N3CCCCCC3)nc(CN)c2C1.Cl.Cl
InChIInChI=1S/C16H27N5.2ClH/c1-2-20-10-7-14-13(12-20)15(11-17)19-16(18-14)21-8-5-3-4-6-9-21;;/h2-12,17H2,1H3;2*1H
InChIKeyXGLSJMFLVYQMSO-UHFFFAOYSA-N
XLogP2.54
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride?
The IUPAC name of [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride (CID 82022696) is [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride.
What is the SMILES notation for [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride?
The canonical SMILES for [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride is CCN1CCc2nc(N3CCCCCC3)nc(CN)c2C1.Cl.Cl.
What is the InChIKey of [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride?
The InChIKey is XGLSJMFLVYQMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5.2ClH/c1-2-20-10-7-14-13(12-20)15(11-17)19-16(18-14)21-8-5-3-4-6-9-21;;/h2-12,17H2,1H3;2*1H.
What are the key properties of [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride?
[2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-6-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]methanamine;dihydrochloride is sourced from PubChem (CID 82022696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).