6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H18F2N4OS — CID 135945898

IUPAC6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(F)c(F)c3)nc1)CC2
InChIInChI=1S/C20H18F2N4OS/c1-28-20-24-18-6-7-26(11-14(18)19(27)25-20)10-12-2-5-17(23-9-12)13-3-4-15(21)16(22)8-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,25,27)
InChIKeyPZVHTAZYQPKGRK-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.39
Rot. Bonds4

About 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945898) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135945898
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(F)c(F)c3)nc1)CC2
InChIInChI=1S/C20H18F2N4OS/c1-28-20-24-18-6-7-26(11-14(18)19(27)25-20)10-12-2-5-17(23-9-12)13-3-4-15(21)16(22)8-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,25,27)
InChIKeyPZVHTAZYQPKGRK-UHFFFAOYSA-N
XLogP3.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3,4-difluorophenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918304
6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945906
2-methylsulfanyl-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945498
6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945718
6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921850
6-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947851
6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945798
2-amino-6-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945565
2-methylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920159
2-cyclopropyl-6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945652
6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945642
2-[4-(trifluoromethyl)phenyl]-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945434

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945898) is 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(F)c(F)c3)nc1)CC2.
What is the InChIKey of 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PZVHTAZYQPKGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-28-20-24-18-6-7-26(11-14(18)19(27)25-20)10-12-2-5-17(23-9-12)13-3-4-15(21)16(22)8-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,25,27).
What are the key properties of 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 400.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).