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

C17H31ClN6 — CID 73350529

IUPACN,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCCN(CC)c1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIInChI=1S/C17H30N6.ClH/c1-4-22(5-2)16-14-6-8-18-9-7-15(14)19-17(20-16)23-12-10-21(3)11-13-23;/h18H,4-13H2,1-3H3;1H
InChIKeyZMZTXVXTPMZDNF-UHFFFAOYSA-N
MW354.93 g/mol
LogP1.18
Rot. Bonds4

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

N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (PubChem CID 73350529) has the molecular formula C17H31ClN6 and a molecular weight of 354.93 g/mol. Its IUPAC name is N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
PubChem CID73350529
Molecular FormulaC17H31ClN6
Molecular Weight354.93 g/mol
Exact Mass354.23
IUPAC NameN,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCCN(CC)c1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIInChI=1S/C17H30N6.ClH/c1-4-22(5-2)16-14-6-8-18-9-7-15(14)19-17(20-16)23-12-10-21(3)11-13-23;/h18H,4-13H2,1-3H3;1H
InChIKeyZMZTXVXTPMZDNF-UHFFFAOYSA-N
XLogP1.18
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The IUPAC name of N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (CID 73350529) is N,N-diethyl-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,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is CCN(CC)c1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl.
What is the InChIKey of N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The InChIKey is ZMZTXVXTPMZDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6.ClH/c1-4-22(5-2)16-14-6-8-18-9-7-15(14)19-17(20-16)23-12-10-21(3)11-13-23;/h18H,4-13H2,1-3H3;1H.
What are the key properties of N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride has a molecular weight of 354.93 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is sourced from PubChem (CID 73350529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).