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

C15H27ClN6 — CID 73347433

IUPACN-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCCNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIInChI=1S/C15H26N6.ClH/c1-3-17-14-12-4-6-16-7-5-13(12)18-15(19-14)21-10-8-20(2)9-11-21;/h16H,3-11H2,1-2H3,(H,17,18,19);1H
InChIKeyMJRYUPHPFNSQHX-UHFFFAOYSA-N
MW326.88 g/mol
LogP0.77
Rot. Bonds3

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

N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (PubChem CID 73347433) has the molecular formula C15H27ClN6 and a molecular weight of 326.88 g/mol. Its IUPAC name is N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
PubChem CID73347433
Molecular FormulaC15H27ClN6
Molecular Weight326.88 g/mol
Exact Mass326.20
IUPAC NameN-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCCNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIInChI=1S/C15H26N6.ClH/c1-3-17-14-12-4-6-16-7-5-13(12)18-15(19-14)21-10-8-20(2)9-11-21;/h16H,3-11H2,1-2H3,(H,17,18,19);1H
InChIKeyMJRYUPHPFNSQHX-UHFFFAOYSA-N
XLogP0.77
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.88
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The IUPAC name of N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (CID 73347433) is N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.
What is the SMILES notation for N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The canonical SMILES for N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is CCNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl.
What is the InChIKey of N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The InChIKey is MJRYUPHPFNSQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6.ClH/c1-3-17-14-12-4-6-16-7-5-13(12)18-15(19-14)21-10-8-20(2)9-11-21;/h16H,3-11H2,1-2H3,(H,17,18,19);1H.
What are the key properties of N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride has a molecular weight of 326.88 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is sourced from PubChem (CID 73347433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).