7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium

C9H13N3O — CID 58778084

IUPAC7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium
SMILES[CH2-][NH+]1CCc2c(ncnc2OC)C1
InChIInChI=1S/C9H13N3O/c1-12-4-3-7-8(5-12)10-6-11-9(7)13-2/h6,12H,1,3-5H2,2H3
InChIKeyHGVFBXMYTRPISX-UHFFFAOYSA-N
MW179.22 g/mol
LogP-0.78
Rot. Bonds1

About 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium

7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium (PubChem CID 58778084) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium.

Molecular Properties

Compound Name7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium
PubChem CID58778084
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium
SMILES[CH2-][NH+]1CCc2c(ncnc2OC)C1
InChIInChI=1S/C9H13N3O/c1-12-4-3-7-8(5-12)10-6-11-9(7)13-2/h6,12H,1,3-5H2,2H3
InChIKeyHGVFBXMYTRPISX-UHFFFAOYSA-N
XLogP-0.78
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinazoline
CID 498210
4-ethoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50988019
4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50989214
4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 73355001
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
4-Methoxy-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 18456522
4-(Difluoromethoxy)-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 117678140
4-Methoxy-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 138635934
2-Cyclopropyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 138636045
1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138665449
4-Methoxy-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride
CID 140041721

Frequently Asked Questions

What is the IUPAC name of 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium?
The IUPAC name of 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium (CID 58778084) is 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium.
What is the SMILES notation for 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium?
The canonical SMILES for 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium is [CH2-][NH+]1CCc2c(ncnc2OC)C1.
What is the InChIKey of 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium?
The InChIKey is HGVFBXMYTRPISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-12-4-3-7-8(5-12)10-6-11-9(7)13-2/h6,12H,1,3-5H2,2H3.
What are the key properties of 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium?
7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium has a molecular weight of 179.22 g/mol, XLogP of -0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium is sourced from PubChem (CID 58778084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).