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

C15H14F3N3O2S — CID 24928199

IUPAC2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)c1ncc2c(n1)CCN(Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C15H14F3N3O2S/c1-24(22,23)15-19-6-9-7-21(5-4-13(9)20-15)8-10-11(16)2-3-12(17)14(10)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyHAVNDOQEOVDGCZ-UHFFFAOYSA-N
MW357.36 g/mol
LogP1.86
Rot. Bonds3

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

2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24928199) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24928199
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)c1ncc2c(n1)CCN(Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C15H14F3N3O2S/c1-24(22,23)15-19-6-9-7-21(5-4-13(9)20-15)8-10-11(16)2-3-12(17)14(10)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyHAVNDOQEOVDGCZ-UHFFFAOYSA-N
XLogP1.86
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2,6-dichlorophenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928892
2-methylsulfanyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928187
2-propyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928197
6-[(2-fluoro-3-pyridinyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913097
2-methylsulfonyl-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908837
[5-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methanol
CID 24908648
3-methyl-4-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-5-phenyl-1,2-oxazole
CID 24912950
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
6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930089
2-methylsulfonyl-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915302
6-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914168

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24928199) is 2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CS(=O)(=O)c1ncc2c(n1)CCN(Cc1c(F)ccc(F)c1F)C2.
What is the InChIKey of 2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is HAVNDOQEOVDGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c1-24(22,23)15-19-6-9-7-21(5-4-13(9)20-15)8-10-11(16)2-3-12(17)14(10)18/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 357.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-[(2,3,6-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24928199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).