7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione

C8H12ClN3O3 — CID 178188651

IUPAC7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCOC1C(Cl)NCC2C(=O)NC(=O)NC21
InChIInChI=1S/C8H12ClN3O3/c1-15-5-4-3(2-10-6(5)9)7(13)12-8(14)11-4/h3-6,10H,2H2,1H3,(H2,11,12,13,14)
InChIKeyMCHDOXZPFXSQKU-UHFFFAOYSA-N
MW233.66 g/mol
LogP-1.01
Rot. Bonds1

About 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione

7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 178188651) has the molecular formula C8H12ClN3O3 and a molecular weight of 233.66 g/mol. Its IUPAC name is 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID178188651
Molecular FormulaC8H12ClN3O3
Molecular Weight233.66 g/mol
Exact Mass233.06
IUPAC Name7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCOC1C(Cl)NCC2C(=O)NC(=O)NC21
InChIInChI=1S/C8H12ClN3O3/c1-15-5-4-3(2-10-6(5)9)7(13)12-8(14)11-4/h3-6,10H,2H2,1H3,(H2,11,12,13,14)
InChIKeyMCHDOXZPFXSQKU-UHFFFAOYSA-N
XLogP-1.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione (CID 178188651) is 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione is COC1C(Cl)NCC2C(=O)NC(=O)NC21.
What is the InChIKey of 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is MCHDOXZPFXSQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3/c1-15-5-4-3(2-10-6(5)9)7(13)12-8(14)11-4/h3-6,10H,2H2,1H3,(H2,11,12,13,14).
What are the key properties of 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione?
7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 233.66 g/mol, XLogP of -1.01, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-methoxy-4a,5,6,7,8,8a-hexahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 178188651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).