6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H16F2N4OS — CID 24921850

IUPAC6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(-c3ccc(F)c(F)c3)nc1)CC2
InChIInChI=1S/C19H16F2N4OS/c20-14-3-2-12(7-15(14)21)16-4-1-11(8-22-16)9-25-6-5-17-13(10-25)18(26)24-19(27)23-17/h1-4,7-8H,5-6,9-10H2,(H2,23,24,26,27)
InChIKeyBHRATVGTKFZBHI-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.33
Rot. Bonds3

About 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24921850) has the molecular formula C19H16F2N4OS and a molecular weight of 386.43 g/mol. Its IUPAC name is 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24921850
Molecular FormulaC19H16F2N4OS
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(-c3ccc(F)c(F)c3)nc1)CC2
InChIInChI=1S/C19H16F2N4OS/c20-14-3-2-12(7-15(14)21)16-4-1-11(8-22-16)9-25-6-5-17-13(10-25)18(26)24-19(27)23-17/h1-4,7-8H,5-6,9-10H2,(H2,23,24,26,27)
InChIKeyBHRATVGTKFZBHI-UHFFFAOYSA-N
XLogP3.33
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[2-(3-pyridinyl)-1-piperidinyl]-sulfanylidenemethyl]benzamide
CID 3794169
(4R)-4-(3,4-Difluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid [3-(3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-yl)-propyl]-amide
CID 10576280
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 946987
(5E)-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1382260
(2E)-3-(4-fluorophenyl)-N-{[2-(pyridin-3-yl)piperidin-1-yl]carbonothioyl}prop-2-enamide
CID 5914617
(4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10647424
(4R)-4-(3,4-difluorophenyl)-2-oxo-N-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10792152
6-benzyl-1-(2,6-difluoro-benzyl)-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 44435825
1-(2,6-difluoro-benzyl)-6-(4-methyl-benzyl)-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 44435829
1-(2,6-difluorobenzyl)-6-(4-ethylbenzyl)-3-(2-(methyl(2-(pyridin-2-yl)ethyl)amino)ethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione
CID 44435975
1-(2,6-difluoro-benzyl)-6-(2-methyl-benzyl)-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 44435984
Intermediate 1-2-8
CID 122452987

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24921850) is 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(-c3ccc(F)c(F)c3)nc1)CC2.
What is the InChIKey of 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BHRATVGTKFZBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4OS/c20-14-3-2-12(7-15(14)21)16-4-1-11(8-22-16)9-25-6-5-17-13(10-25)18(26)24-19(27)23-17/h1-4,7-8H,5-6,9-10H2,(H2,23,24,26,27).
What are the key properties of 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 386.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24921850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).