6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C17H21N3O4S — CID 24930089

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(CN2CCc3nc(S(C)(=O)=O)ncc3C2)cc1OC
InChIInChI=1S/C17H21N3O4S/c1-23-15-5-4-12(8-16(15)24-2)10-20-7-6-14-13(11-20)9-18-17(19-14)25(3,21)22/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyROFJFXNCKMDAPU-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.46
Rot. Bonds5

About 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24930089) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24930089
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(CN2CCc3nc(S(C)(=O)=O)ncc3C2)cc1OC
InChIInChI=1S/C17H21N3O4S/c1-23-15-5-4-12(8-16(15)24-2)10-20-7-6-14-13(11-20)9-18-17(19-14)25(3,21)22/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyROFJFXNCKMDAPU-UHFFFAOYSA-N
XLogP1.46
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915722
2-tert-butyl-6-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930080
N,N-dimethyl-5-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyridin-2-amine
CID 24917716
6-[(5-methyl-3-pyridinyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917695
2-methylsulfonyl-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915302
4-methoxy-2-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929711
6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914462
6-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914168
2-(4-methoxyphenyl)-5-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,3-thiazole
CID 24915113
6-[(3,4-dimethoxyphenyl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960315
6-[(3,4-dimethoxyphenyl)methyl]-2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 110241610
6-[(2,6-dichlorophenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928892

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24930089) is 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1ccc(CN2CCc3nc(S(C)(=O)=O)ncc3C2)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is ROFJFXNCKMDAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-23-15-5-4-12(8-16(15)24-2)10-20-7-6-14-13(11-20)9-18-17(19-14)25(3,21)22/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 363.44 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24930089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).