3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine

C21H21FN2S — CID 15571267

IUPAC3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCC1(C)CN=C2SC=C(C(c3ccccc3)c3ccc(F)cc3)N2C1
InChIInChI=1S/C21H21FN2S/c1-21(2)13-23-20-24(14-21)18(12-25-20)19(15-6-4-3-5-7-15)16-8-10-17(22)11-9-16/h3-12,19H,13-14H2,1-2H3
InChIKeyKRCWGNOYZIDSKR-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.24
Rot. Bonds3

About 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine

3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine (PubChem CID 15571267) has the molecular formula C21H21FN2S and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
PubChem CID15571267
Molecular FormulaC21H21FN2S
Molecular Weight352.48 g/mol
Exact Mass352.14
IUPAC Name3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCC1(C)CN=C2SC=C(C(c3ccccc3)c3ccc(F)cc3)N2C1
InChIInChI=1S/C21H21FN2S/c1-21(2)13-23-20-24(14-21)18(12-25-20)19(15-6-4-3-5-7-15)16-8-10-17(22)11-9-16/h3-12,19H,13-14H2,1-2H3
InChIKeyKRCWGNOYZIDSKR-UHFFFAOYSA-N
XLogP5.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9E)-9-benzylidene-3-methyl-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 56969024
(9E)-9-(4-fluorobenzylidene)-5-(4-fluorophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[2,3-b]quinazoline
CID 5920031
5-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162663753
3-methyl-5-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 162671969
(9E)-9-(4-fluorobenzylidene)-3,5-bis(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[2,3-b]quinazoline
CID 5896421
4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 1823989
3-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 2800014
2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 13051920
2-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3,2-a][1,3]diazocine
CID 13051931
3-[(2-fluorophenyl)-(4-fluorophenyl)methyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 15571247
3-[(4-fluorophenyl)-phenylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 15571249
3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 15571254

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
The IUPAC name of 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine (CID 15571267) is 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine.
What is the SMILES notation for 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
The canonical SMILES for 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine is CC1(C)CN=C2SC=C(C(c3ccccc3)c3ccc(F)cc3)N2C1.
What is the InChIKey of 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
The InChIKey is KRCWGNOYZIDSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2S/c1-21(2)13-23-20-24(14-21)18(12-25-20)19(15-6-4-3-5-7-15)16-8-10-17(22)11-9-16/h3-12,19H,13-14H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine has a molecular weight of 352.48 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)-phenylmethyl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine is sourced from PubChem (CID 15571267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).