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

C14H24ClN5O — CID 73355001

IUPAC4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
SMILESCOc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIInChI=1S/C14H23N5O.ClH/c1-18-7-9-19(10-8-18)14-16-12-4-6-15-5-3-11(12)13(17-14)20-2;/h15H,3-10H2,1-2H3;1H
InChIKeyXHLBNIKNOBEQPX-UHFFFAOYSA-N
MW313.83 g/mol
LogP0.35
Rot. Bonds2

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

4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride (PubChem CID 73355001) has the molecular formula C14H24ClN5O and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride.

Molecular Properties

Compound Name4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
PubChem CID73355001
Molecular FormulaC14H24ClN5O
Molecular Weight313.83 g/mol
Exact Mass313.17
IUPAC Name4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
SMILESCOc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIInChI=1S/C14H23N5O.ClH/c1-18-7-9-19(10-8-18)14-16-12-4-6-15-5-3-11(12)13(17-14)20-2;/h15H,3-10H2,1-2H3;1H
InChIKeyXHLBNIKNOBEQPX-UHFFFAOYSA-N
XLogP0.35
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride with MolForge

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Related Compounds

4-Methoxy-2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinazoline
CID 498210
4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50989214
4-Methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 118741016
2-chloro-4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidinehydrochloride
CID 155820520
(S)-4-Methoxy-2-[(1-methyl-2-pyrrolidinyl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 154718165
2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
CID 11581847
2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
CID 11689299
2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 11689300
4-(Difluoromethoxy)-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 117678140
2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219170
2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219183
2-cyclopropyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219193

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The IUPAC name of 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride (CID 73355001) is 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride.
What is the SMILES notation for 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The canonical SMILES for 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride is COc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl.
What is the InChIKey of 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
The InChIKey is XHLBNIKNOBEQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O.ClH/c1-18-7-9-19(10-8-18)14-16-12-4-6-15-5-3-11(12)13(17-14)20-2;/h15H,3-10H2,1-2H3;1H.
What are the key properties of 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride?
4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride is sourced from PubChem (CID 73355001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).