7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one

C25H26F3N3O — CID 137099715

IUPAC7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one
SMILESCC1Cc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)/C1=N/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H26F3N3O/c1-13-6-19-21(20(13)31-24-10-14-7-15(11-24)9-16(8-14)12-24)29-22(30-23(19)32)17-2-4-18(5-3-17)25(26,27)28/h2-5,13-16H,6-12H2,1H3,(H,29,30,32)/b31-20+
InChIKeyYOHQYCISFGBRQF-AJBULDERSA-N
MW441.50 g/mol
LogP5.41
Rot. Bonds2

About 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one

7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one (PubChem CID 137099715) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one
PubChem CID137099715
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one
SMILESCC1Cc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)/C1=N/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H26F3N3O/c1-13-6-19-21(20(13)31-24-10-14-7-15(11-24)9-16(8-14)12-24)29-22(30-23(19)32)17-2-4-18(5-3-17)25(26,27)28/h2-5,13-16H,6-12H2,1H3,(H,29,30,32)/b31-20+
InChIKeyYOHQYCISFGBRQF-AJBULDERSA-N
XLogP5.41
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135966488
4-(1-adamantyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2747365
methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate
CID 135425165
6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862126
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135513721
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
6-(1,3-thiazol-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862326
4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine
CID 138510043
6-[(4-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919397
6-[(4-fluoro-3-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919736
4-methyl-5-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135545032
6-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916382

Frequently Asked Questions

What is the IUPAC name of 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one (CID 137099715) is 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one is CC1Cc2c(nc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)/C1=N/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is YOHQYCISFGBRQF-AJBULDERSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-13-6-19-21(20(13)31-24-10-14-7-15(11-24)9-16(8-14)12-24)29-22(30-23(19)32)17-2-4-18(5-3-17)25(26,27)28/h2-5,13-16H,6-12H2,1H3,(H,29,30,32)/b31-20+.
What are the key properties of 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one?
7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 441.50 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 137099715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).