4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H26ClN5 — CID 86690253

IUPAC4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cccc(C)c1-c1nc(Cl)c2c(n1)CCN(c1cc(C(C)C)nn1C)C2
InChIInChI=1S/C22H26ClN5/c1-13(2)18-11-19(27(5)26-18)28-10-9-17-16(12-28)21(23)25-22(24-17)20-14(3)7-6-8-15(20)4/h6-8,11,13H,9-10,12H2,1-5H3
InChIKeyISXPMNMQNKKWJK-UHFFFAOYSA-N
MW395.94 g/mol
LogP4.83
Rot. Bonds3

About 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 86690253) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID86690253
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cccc(C)c1-c1nc(Cl)c2c(n1)CCN(c1cc(C(C)C)nn1C)C2
InChIInChI=1S/C22H26ClN5/c1-13(2)18-11-19(27(5)26-18)28-10-9-17-16(12-28)21(23)25-22(24-17)20-14(3)7-6-8-15(20)4/h6-8,11,13H,9-10,12H2,1-5H3
InChIKeyISXPMNMQNKKWJK-UHFFFAOYSA-N
XLogP4.83
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 86690253) is 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1cccc(C)c1-c1nc(Cl)c2c(n1)CCN(c1cc(C(C)C)nn1C)C2.
What is the InChIKey of 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is ISXPMNMQNKKWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5/c1-13(2)18-11-19(27(5)26-18)28-10-9-17-16(12-28)21(23)25-22(24-17)20-14(3)7-6-8-15(20)4/h6-8,11,13H,9-10,12H2,1-5H3.
What are the key properties of 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 395.94 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,6-dimethylphenyl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 86690253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).