2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C14H12F3N3O — CID 136741458

IUPAC2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2c1CCC2
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)8-3-1-4-9(7-8)18-13-19-11-6-2-5-10(11)12(21)20-13/h1,3-4,7H,2,5-6H2,(H2,18,19,20,21)
InChIKeyUFSFMRQOABGECX-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.02
Rot. Bonds2

About 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 136741458) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID136741458
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2c1CCC2
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)8-3-1-4-9(7-8)18-13-19-11-6-2-5-10(11)12(21)20-13/h1,3-4,7H,2,5-6H2,(H2,18,19,20,21)
InChIKeyUFSFMRQOABGECX-UHFFFAOYSA-N
XLogP3.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611937
2-[3-(dimethylamino)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136780088
2-(3-fluoro-4-methoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741489
2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965856
2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136965807
2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741476
7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one
CID 135540601
2-(4-ethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611961
2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136741513
2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779052
2-(5-fluoro-2-methylanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741463
2-(2,3-dimethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611964

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 136741458) is 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2c1CCC2.
What is the InChIKey of 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is UFSFMRQOABGECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-14(16,17)8-3-1-4-9(7-8)18-13-19-11-6-2-5-10(11)12(21)20-13/h1,3-4,7H,2,5-6H2,(H2,18,19,20,21).
What are the key properties of 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 295.26 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136741458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).