7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C21H22F3N3OS — CID 19614115

IUPAC7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c12
InChIInChI=1S/C21H22F3N3OS/c22-21(23,24)14-6-15(20-7-10-3-11(8-20)5-12(4-10)9-20)25-17-16(14)18(28)26-19(29)27(17)13-1-2-13/h6,10-13H,1-5,7-9H2,(H,26,28,29)
InChIKeyZEULUAVSHLIBEV-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.28
Rot. Bonds2

About 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 19614115) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID19614115
Molecular FormulaC21H22F3N3OS
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c12
InChIInChI=1S/C21H22F3N3OS/c22-21(23,24)14-6-15(20-7-10-3-11(8-20)5-12(4-10)9-20)25-17-16(14)18(28)26-19(29)27(17)13-1-2-13/h6,10-13H,1-5,7-9H2,(H,26,28,29)
InChIKeyZEULUAVSHLIBEV-UHFFFAOYSA-N
XLogP5.28
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methylpropyl)-7-phenyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2451919
5-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
CID 44450857
(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,6,7,8-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 44593118
(9E)-7-ethyl-5-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-2-sulfanylidene-6,8-dihydro-1H-pyrimido[4,5-b][1,6]naphthyridin-4-one
CID 49843618
1,3,5,7-Tetraphenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 71732608
5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 139237312
7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)-1H-pyrido[2,3-d]pyrimidin-4-one
CID 8003329
7-Phenyl-1-(phenylmethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 2353934
1-ethyl-7-methyl-2-sulfanyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4(1H)-one
CID 19614052
1-butyl-7-methyl-2-sulfanyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4(1H)-one
CID 19614105
7-(4-chlorophenyl)-1-cyclopropyl-5-(difluoromethyl)-2-sulfanylpyrido[2,3-d]pyrimidin-4(1H)-one
CID 29090221
1-cyclopropyl-5-(difluoromethyl)-7-(4-ethylphenyl)-2-sulfanylpyrido[2,3-d]pyrimidin-4(1H)-one
CID 29090223

Frequently Asked Questions

What is the IUPAC name of 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 19614115) is 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)n(C2CC2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c12.
What is the InChIKey of 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ZEULUAVSHLIBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3OS/c22-21(23,24)14-6-15(20-7-10-3-11(8-20)5-12(4-10)9-20)25-17-16(14)18(28)26-19(29)27(17)13-1-2-13/h6,10-13H,1-5,7-9H2,(H,26,28,29).
What are the key properties of 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 421.49 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19614115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).