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

C20H13F3N4O2 — CID 90310960

IUPAC4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2NC(=O)N(c3ccnc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)16-9-13(7-8-25-16)27-14-5-6-15(28)17(14)18(26-19(27)29)12-3-1-11(10-24)2-4-12/h1-4,7-9,18H,5-6H2,(H,26,29)
InChIKeyPOPPXVDFUZHDFM-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.86
Rot. Bonds2

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

4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile (PubChem CID 90310960) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile
PubChem CID90310960
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2NC(=O)N(c3ccnc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)16-9-13(7-8-25-16)27-14-5-6-15(28)17(14)18(26-19(27)29)12-3-1-11(10-24)2-4-12/h1-4,7-9,18H,5-6H2,(H,26,29)
InChIKeyPOPPXVDFUZHDFM-UHFFFAOYSA-N
XLogP3.86
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 90338462
4-[3-methylsulfonyl-2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 90311549
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-[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
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-[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-[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]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
CID 90373607
4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
CID 58266278
4-[(4R)-6-[6-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]hexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 24831451
4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
CID 67153166
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267

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]benzonitrile?
The IUPAC name of 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile (CID 90310960) is 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(C2NC(=O)N(c3ccnc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1.
What is the InChIKey of 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile?
The InChIKey is POPPXVDFUZHDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c21-20(22,23)16-9-13(7-8-25-16)27-14-5-6-15(28)17(14)18(26-19(27)29)12-3-1-11(10-24)2-4-12/h1-4,7-9,18H,5-6H2,(H,26,29).
What are the key properties of 4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile?
4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]benzonitrile has a molecular weight of 398.34 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]benzonitrile is sourced from PubChem (CID 90310960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).