6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one

C22H18F3N3OS — CID 147171421

IUPAC6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(c2nc(-c3ccc(C)cc3)cs2)C(c2cccc(C(F)(F)F)c2)NC(=O)N1
InChIInChI=1S/C22H18F3N3OS/c1-12-6-8-14(9-7-12)17-11-30-20(27-17)18-13(2)26-21(29)28-19(18)15-4-3-5-16(10-15)22(23,24)25/h3-11,19H,1-2H3,(H2,26,28,29)
InChIKeyBXUDWEONYWHDBQ-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.92
Rot. Bonds3

About 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one

6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 147171421) has the molecular formula C22H18F3N3OS and a molecular weight of 429.47 g/mol. Its IUPAC name is 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID147171421
Molecular FormulaC22H18F3N3OS
Molecular Weight429.47 g/mol
Exact Mass429.11
IUPAC Name6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(c2nc(-c3ccc(C)cc3)cs2)C(c2cccc(C(F)(F)F)c2)NC(=O)N1
InChIInChI=1S/C22H18F3N3OS/c1-12-6-8-14(9-7-12)17-11-30-20(27-17)18-13(2)26-21(29)28-19(18)15-4-3-5-16(10-15)22(23,24)25/h3-11,19H,1-2H3,(H2,26,28,29)
InChIKeyBXUDWEONYWHDBQ-UHFFFAOYSA-N
XLogP5.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one (CID 147171421) is 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one is CC1=C(c2nc(-c3ccc(C)cc3)cs2)C(c2cccc(C(F)(F)F)c2)NC(=O)N1.
What is the InChIKey of 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is BXUDWEONYWHDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3OS/c1-12-6-8-14(9-7-12)17-11-30-20(27-17)18-13(2)26-21(29)28-19(18)15-4-3-5-16(10-15)22(23,24)25/h3-11,19H,1-2H3,(H2,26,28,29).
What are the key properties of 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 429.47 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 147171421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).