6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H23N3O2S — CID 137366466

IUPAC6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1Cc2ncnc(-c3ccc(S(C)(=O)=O)cc3)c2CN1Cc1ccccc1
InChIInChI=1S/C22H23N3O2S/c1-16-12-21-20(14-25(16)13-17-6-4-3-5-7-17)22(24-15-23-21)18-8-10-19(11-9-18)28(2,26)27/h3-11,15-16H,12-14H2,1-2H3
InChIKeyDKPNUXGJIOWRRP-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.49
Rot. Bonds4

About 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366466) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366466
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1Cc2ncnc(-c3ccc(S(C)(=O)=O)cc3)c2CN1Cc1ccccc1
InChIInChI=1S/C22H23N3O2S/c1-16-12-21-20(14-25(16)13-17-6-4-3-5-7-17)22(24-15-23-21)18-8-10-19(11-9-18)28(2,26)27/h3-11,15-16H,12-14H2,1-2H3
InChIKeyDKPNUXGJIOWRRP-UHFFFAOYSA-N
XLogP3.49
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366466) is 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1Cc2ncnc(-c3ccc(S(C)(=O)=O)cc3)c2CN1Cc1ccccc1.
What is the InChIKey of 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is DKPNUXGJIOWRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-16-12-21-20(14-25(16)13-17-6-4-3-5-7-17)22(24-15-23-21)18-8-10-19(11-9-18)28(2,26)27/h3-11,15-16H,12-14H2,1-2H3.
What are the key properties of 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 393.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7-methyl-4-(4-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).