2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride

C13H22ClN5 — CID 73354999

IUPAC2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
SMILESCN1CCN(c2ncc3c(n2)CCNCC3)CC1.Cl
InChIInChI=1S/C13H21N5.ClH/c1-17-6-8-18(9-7-17)13-15-10-11-2-4-14-5-3-12(11)16-13;/h10,14H,2-9H2,1H3;1H
InChIKeyZBNKRTMIDLSEFL-UHFFFAOYSA-N
MW283.81 g/mol
LogP0.34
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride

2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride (PubChem CID 73354999) has the molecular formula C13H22ClN5 and a molecular weight of 283.81 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
PubChem CID73354999
Molecular FormulaC13H22ClN5
Molecular Weight283.81 g/mol
Exact Mass283.16
IUPAC Name2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
SMILESCN1CCN(c2ncc3c(n2)CCNCC3)CC1.Cl
InChIInChI=1S/C13H21N5.ClH/c1-17-6-8-18(9-7-17)13-15-10-11-2-4-14-5-3-12(11)16-13;/h10,14H,2-9H2,1H3;1H
InChIKeyZBNKRTMIDLSEFL-UHFFFAOYSA-N
XLogP0.34
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.81
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride (CID 73354999) is 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride is CN1CCN(c2ncc3c(n2)CCNCC3)CC1.Cl.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The InChIKey is ZBNKRTMIDLSEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5.ClH/c1-17-6-8-18(9-7-17)13-15-10-11-2-4-14-5-3-12(11)16-13;/h10,14H,2-9H2,1H3;1H.
What are the key properties of 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride has a molecular weight of 283.81 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride is sourced from PubChem (CID 73354999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).