5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride

C22H24ClN2O5PS — CID 172645872

IUPAC5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride
SMILESCOc1ccc(C2C=C(c3ccccc3)N=C3SC=C(P(=O)(OC)OC)N32)cc1OC.Cl
InChIInChI=1S/C22H23N2O5PS.ClH/c1-26-19-11-10-16(12-20(19)27-2)18-13-17(15-8-6-5-7-9-15)23-22-24(18)21(14-31-22)30(25,28-3)29-4;/h5-14,18H,1-4H3;1H
InChIKeySETMNYPDKOPSQV-UHFFFAOYSA-N
MW494.94 g/mol
LogP5.91
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride

5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride (PubChem CID 172645872) has the molecular formula C22H24ClN2O5PS and a molecular weight of 494.94 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride
PubChem CID172645872
Molecular FormulaC22H24ClN2O5PS
Molecular Weight494.94 g/mol
Exact Mass494.08
IUPAC Name5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride
SMILESCOc1ccc(C2C=C(c3ccccc3)N=C3SC=C(P(=O)(OC)OC)N32)cc1OC.Cl
InChIInChI=1S/C22H23N2O5PS.ClH/c1-26-19-11-10-16(12-20(19)27-2)18-13-17(15-8-6-5-7-9-15)23-22-24(18)21(14-31-22)30(25,28-3)29-4;/h5-14,18H,1-4H3;1H
InChIKeySETMNYPDKOPSQV-UHFFFAOYSA-N
XLogP5.91
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.94
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 155816095
ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831505
(7S)-7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708814
4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 66488350
(2S)-4-anilino-2-(4-hydroxy-3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 1121145
2-(3,4-dimethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 2865100
methyl 5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19655915
2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2860254
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358
(2S)-4-(3,4-dimethoxyanilino)-1-(3,4-dimethoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 124529511
2-(3,4-dimethoxyphenyl)-1-phenylaziridine
CID 10682448
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2147031

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride (CID 172645872) is 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride is COc1ccc(C2C=C(c3ccccc3)N=C3SC=C(P(=O)(OC)OC)N32)cc1OC.Cl.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride?
The InChIKey is SETMNYPDKOPSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O5PS.ClH/c1-26-19-11-10-16(12-20(19)27-2)18-13-17(15-8-6-5-7-9-15)23-22-24(18)21(14-31-22)30(25,28-3)29-4;/h5-14,18H,1-4H3;1H.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride?
5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride has a molecular weight of 494.94 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-dimethoxyphosphoryl-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrochloride is sourced from PubChem (CID 172645872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).