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

C14H25ClN6 — CID 73355000

IUPACN-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIInChI=1S/C14H24N6.ClH/c1-15-13-11-3-5-16-6-4-12(11)17-14(18-13)20-9-7-19(2)8-10-20;/h16H,3-10H2,1-2H3,(H,15,17,18);1H
InChIKeyHEYZZANODHAAQU-UHFFFAOYSA-N
MW312.85 g/mol
LogP0.38
Rot. Bonds2

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

N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (PubChem CID 73355000) has the molecular formula C14H25ClN6 and a molecular weight of 312.85 g/mol. Its IUPAC name is N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
PubChem CID73355000
Molecular FormulaC14H25ClN6
Molecular Weight312.85 g/mol
Exact Mass312.18
IUPAC NameN-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIInChI=1S/C14H24N6.ClH/c1-15-13-11-3-5-16-6-4-12(11)17-14(18-13)20-9-7-19(2)8-10-20;/h16H,3-10H2,1-2H3,(H,15,17,18);1H
InChIKeyHEYZZANODHAAQU-UHFFFAOYSA-N
XLogP0.38
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The IUPAC name of N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (CID 73355000) is N-methyl-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-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The canonical SMILES for N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is CNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl.
What is the InChIKey of N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The InChIKey is HEYZZANODHAAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6.ClH/c1-15-13-11-3-5-16-6-4-12(11)17-14(18-13)20-9-7-19(2)8-10-20;/h16H,3-10H2,1-2H3,(H,15,17,18);1H.
What are the key properties of N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride has a molecular weight of 312.85 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is sourced from PubChem (CID 73355000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).