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

C17H29ClN6O — CID 73353508

IUPAC4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride
SMILESCN1CCN(c2nc3c(c(N4CCOCC4)n2)CCNCC3)CC1.Cl
InChIInChI=1S/C17H28N6O.ClH/c1-21-6-8-23(9-7-21)17-19-15-3-5-18-4-2-14(15)16(20-17)22-10-12-24-13-11-22;/h18H,2-13H2,1H3;1H
InChIKeySVVZYBWVGARFJK-UHFFFAOYSA-N
MW368.91 g/mol
LogP0.17
Rot. Bonds2

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

4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride (PubChem CID 73353508) has the molecular formula C17H29ClN6O and a molecular weight of 368.91 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride
PubChem CID73353508
Molecular FormulaC17H29ClN6O
Molecular Weight368.91 g/mol
Exact Mass368.21
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride
SMILESCN1CCN(c2nc3c(c(N4CCOCC4)n2)CCNCC3)CC1.Cl
InChIInChI=1S/C17H28N6O.ClH/c1-21-6-8-23(9-7-21)17-19-15-3-5-18-4-2-14(15)16(20-17)22-10-12-24-13-11-22;/h18H,2-13H2,1H3;1H
InChIKeySVVZYBWVGARFJK-UHFFFAOYSA-N
XLogP0.17
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride (CID 73353508) is 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride is CN1CCN(c2nc3c(c(N4CCOCC4)n2)CCNCC3)CC1.Cl.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride?
The InChIKey is SVVZYBWVGARFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O.ClH/c1-21-6-8-23(9-7-21)17-19-15-3-5-18-4-2-14(15)16(20-17)22-10-12-24-13-11-22;/h18H,2-13H2,1H3;1H.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride?
4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride is sourced from PubChem (CID 73353508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).