2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine

C8H12ClN3 — CID 97032173

IUPAC2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine
SMILESCN1CCC2=C(CN=C(Cl)N2)C1
InChIInChI=1S/C8H12ClN3/c1-12-3-2-7-6(5-12)4-10-8(9)11-7/h2-5H2,1H3,(H,10,11)
InChIKeyHVDXTQLKUCJGKF-UHFFFAOYSA-N
MW185.66 g/mol
LogP0.77
Rot. Bonds

About 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine

2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine (PubChem CID 97032173) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine
PubChem CID97032173
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine
SMILESCN1CCC2=C(CN=C(Cl)N2)C1
InChIInChI=1S/C8H12ClN3/c1-12-3-2-7-6(5-12)4-10-8(9)11-7/h2-5H2,1H3,(H,10,11)
InChIKeyHVDXTQLKUCJGKF-UHFFFAOYSA-N
XLogP0.77
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine (CID 97032173) is 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine is CN1CCC2=C(CN=C(Cl)N2)C1.
What is the InChIKey of 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine?
The InChIKey is HVDXTQLKUCJGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c1-12-3-2-7-6(5-12)4-10-8(9)11-7/h2-5H2,1H3,(H,10,11).
What are the key properties of 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine?
2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine has a molecular weight of 185.66 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 97032173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).