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

C15H27ClN6 — CID 73347434

IUPACN,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCN1CCN(c2nc3c(c(N(C)C)n2)CCNCC3)CC1.Cl
InChIInChI=1S/C15H26N6.ClH/c1-19(2)14-12-4-6-16-7-5-13(12)17-15(18-14)21-10-8-20(3)9-11-21;/h16H,4-11H2,1-3H3;1H
InChIKeyIVBODCFNBFKNQQ-UHFFFAOYSA-N
MW326.88 g/mol
LogP0.40
Rot. Bonds2

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

N,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (PubChem CID 73347434) has the molecular formula C15H27ClN6 and a molecular weight of 326.88 g/mol. Its IUPAC name is N,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
PubChem CID73347434
Molecular FormulaC15H27ClN6
Molecular Weight326.88 g/mol
Exact Mass326.20
IUPAC NameN,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCN1CCN(c2nc3c(c(N(C)C)n2)CCNCC3)CC1.Cl
InChIInChI=1S/C15H26N6.ClH/c1-19(2)14-12-4-6-16-7-5-13(12)17-15(18-14)21-10-8-20(3)9-11-21;/h16H,4-11H2,1-3H3;1H
InChIKeyIVBODCFNBFKNQQ-UHFFFAOYSA-N
XLogP0.40
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.88
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-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-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (CID 73347434) is N,N-dimethyl-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-dimethyl-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-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is CN1CCN(c2nc3c(c(N(C)C)n2)CCNCC3)CC1.Cl.
What is the InChIKey of N,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The InChIKey is IVBODCFNBFKNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6.ClH/c1-19(2)14-12-4-6-16-7-5-13(12)17-15(18-14)21-10-8-20(3)9-11-21;/h16H,4-11H2,1-3H3;1H.
What are the key properties of N,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
N,N-dimethyl-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 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is sourced from PubChem (CID 73347434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).