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

C21H22N2OS — CID 13051922

IUPAC3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCOc1ccc(C2=C(c3ccccc3)SC3=NCC(C)(C)CN32)cc1
InChIInChI=1S/C21H22N2OS/c1-21(2)13-22-20-23(14-21)18(15-9-11-17(24-3)12-10-15)19(25-20)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyCUJCRMHLYSPORY-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.97
Rot. Bonds3

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

3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine (PubChem CID 13051922) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
PubChem CID13051922
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCOc1ccc(C2=C(c3ccccc3)SC3=NCC(C)(C)CN32)cc1
InChIInChI=1S/C21H22N2OS/c1-21(2)13-22-20-23(14-21)18(15-9-11-17(24-3)12-10-15)19(25-20)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyCUJCRMHLYSPORY-UHFFFAOYSA-N
XLogP4.97
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Triazolo-benzodiazepine derivative 1
CID 71254559
Thiazolo[3,2-b][2,4]benzodiazepine, 5,10-dihydro-3-Methyl-2-[4-[3-[(2R)-2-Methyl-1-pyrrolidinyl]propoxy]phenyl]-
CID 71254303
4-[3-[4-(1-Methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine
CID 71254306
3-(4-Methoxyphenyl)-2-methyl-5,6-dihydroimidazo[2,1-b]thiazole hydrobromide
CID 16237819
3-(4-Methoxy-phenyl)-5,6-dihydro-imidazo(2,1-B)thiazole, hydrobromide
CID 15563881
(13E)-11-ethyl-8-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 56969696
3-ethyl-4-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 693862
N-(3-(3-(Dimethylamino)propyl)-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene)aniline
CID 396118
2-[(2Z)-4-(4-methoxyphenyl)-2-(phenylimino)-1,3-thiazol-3(2H)-yl]ethanol
CID 701126
6,7-Bis(4-methoxyphenyl)-3,4-dihydro-[1,3]thiazolo[2,3-c][1,2,4]thiadiazine 2,2-dioxide
CID 2388857
N-benzyl-5-(iodomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 45927218
N-benzyl-5-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127035296

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
The IUPAC name of 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine (CID 13051922) is 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine.
What is the SMILES notation for 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
The canonical SMILES for 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine is COc1ccc(C2=C(c3ccccc3)SC3=NCC(C)(C)CN32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
The InChIKey is CUJCRMHLYSPORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-21(2)13-22-20-23(14-21)18(15-9-11-17(24-3)12-10-15)19(25-20)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine has a molecular weight of 350.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine is sourced from PubChem (CID 13051922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).