4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile

C21H15F3N4O3S — CID 90338462

IUPAC4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
SMILESCS(=O)c1cc(C#N)ccc1C1NC(=O)N(c2ccnc(C(F)(F)F)c2)C2=C1C(=O)CC2
InChIInChI=1S/C21H15F3N4O3S/c1-32(31)16-8-11(10-25)2-3-13(16)19-18-14(4-5-15(18)29)28(20(30)27-19)12-6-7-26-17(9-12)21(22,23)24/h2-3,6-9,19H,4-5H2,1H3,(H,27,30)
InChIKeyNVPYRFBFTHLDSG-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.60
Rot. Bonds3

About 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile

4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile (PubChem CID 90338462) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
PubChem CID90338462
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC Name4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
SMILESCS(=O)c1cc(C#N)ccc1C1NC(=O)N(c2ccnc(C(F)(F)F)c2)C2=C1C(=O)CC2
InChIInChI=1S/C21H15F3N4O3S/c1-32(31)16-8-11(10-25)2-3-13(16)19-18-14(4-5-15(18)29)28(20(30)27-19)12-6-7-26-17(9-12)21(22,23)24/h2-3,6-9,19H,4-5H2,1H3,(H,27,30)
InChIKeyNVPYRFBFTHLDSG-UHFFFAOYSA-N
XLogP3.60
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 90310960
4-[3-methyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 138630921
3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-methyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 123706330
4-(4-cyano-2-methylphenyl)-N-ethyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 139501478
3-ethylsulfonyl-4-[5-hydroxy-2-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 139501474
4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 90311549
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895
4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 118697727
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
CID 131636268
4-[3-butyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylbenzonitrile;4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile;3-methyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 158781034
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
CID 90373607
4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 118858237

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile?
The IUPAC name of 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile (CID 90338462) is 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile?
The canonical SMILES for 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile is CS(=O)c1cc(C#N)ccc1C1NC(=O)N(c2ccnc(C(F)(F)F)c2)C2=C1C(=O)CC2.
What is the InChIKey of 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile?
The InChIKey is NVPYRFBFTHLDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c1-32(31)16-8-11(10-25)2-3-13(16)19-18-14(4-5-15(18)29)28(20(30)27-19)12-6-7-26-17(9-12)21(22,23)24/h2-3,6-9,19H,4-5H2,1H3,(H,27,30).
What are the key properties of 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile?
4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile has a molecular weight of 460.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile is sourced from PubChem (CID 90338462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).