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

C21H22F3N3OS — CID 29091155

IUPAC7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21
InChIInChI=1S/C21H22F3N3OS/c1-2-3-27-17-16(18(28)26-19(27)29)14(21(22,23)24)7-15(25-17)20-8-11-4-12(9-20)6-13(5-11)10-20/h2,7,11-13H,1,3-6,8-10H2,(H,26,28,29)
InChIKeyDQFLZWLJSTTZAZ-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.13
Rot. Bonds3

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

7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29091155) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is 7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29091155
Molecular FormulaC21H22F3N3OS
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21
InChIInChI=1S/C21H22F3N3OS/c1-2-3-27-17-16(18(28)26-19(27)29)14(21(22,23)24)7-15(25-17)20-8-11-4-12(9-20)6-13(5-11)10-20/h2,7,11-13H,1,3-6,8-10H2,(H,26,28,29)
InChIKeyDQFLZWLJSTTZAZ-UHFFFAOYSA-N
XLogP5.13
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-allyl-2-thioxo-2,3,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-4(1H)-one
CID 5389100
3-phenyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
CID 5418960
7-(4-Methylphenyl)-1-propyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2474394
3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one
CID 5294544
7-Phenyl-5-trifluoromethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 11141313
7-tert-butyl-6-phenyl-2-thioxo-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 44406816
N-[3,5-Bis(trifluoromethyl)benzyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylnicotinamide
CID 54585202
1-(2-Methylpropyl)-7-phenyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2451919
1-Benzyl-7-methyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2353924
3-(2-methylphenyl)-2-sulfanyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4(3H)-one
CID 5400796
1-Ethyl-7-(4-methylphenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 4798133
2-(2,3-dimethylphenyl)-5,7-dimethyl-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 42597570

Frequently Asked Questions

What is the IUPAC name of 7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29091155) is 7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21.
What is the InChIKey of 7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is DQFLZWLJSTTZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3OS/c1-2-3-27-17-16(18(28)26-19(27)29)14(21(22,23)24)7-15(25-17)20-8-11-4-12(9-20)6-13(5-11)10-20/h2,7,11-13H,1,3-6,8-10H2,(H,26,28,29).
What are the key properties of 7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 421.49 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantyl)-1-prop-2-enyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29091155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).