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

C21H16F3N3O2S — CID 71292525

IUPAC4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C21H16F3N3O2S/c1-11-17(18(27-20(29)25-11)13-3-2-4-15(28)9-13)19-26-16(10-30-19)12-5-7-14(8-6-12)21(22,23)24/h2-10,18,28H,1H3,(H2,25,27,29)
InChIKeyRFSYZEZYRKCEAC-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.32
Rot. Bonds3

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

4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 71292525) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID71292525
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC Name4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(c2cccc(O)c2)NC(=O)N1
InChIInChI=1S/C21H16F3N3O2S/c1-11-17(18(27-20(29)25-11)13-3-2-4-15(28)9-13)19-26-16(10-30-19)12-5-7-14(8-6-12)21(22,23)24/h2-10,18,28H,1H3,(H2,25,27,29)
InChIKeyRFSYZEZYRKCEAC-UHFFFAOYSA-N
XLogP5.32
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one (CID 71292525) is 4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one is CC1=C(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(c2cccc(O)c2)NC(=O)N1.
What is the InChIKey of 4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is RFSYZEZYRKCEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c1-11-17(18(27-20(29)25-11)13-3-2-4-15(28)9-13)19-26-16(10-30-19)12-5-7-14(8-6-12)21(22,23)24/h2-10,18,28H,1H3,(H2,25,27,29).
What are the key properties of 4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one?
4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 431.44 g/mol, XLogP of 5.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-6-methyl-5-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 71292525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).