methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C21H27N2O7PS — CID 146015200

IUPACmethyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOP(=O)(OCC)C1=CSC2=NC(C)=C(C(=O)OC)C(c3ccc(OC)cc3OC)N12
InChIInChI=1S/C21H27N2O7PS/c1-7-29-31(25,30-8-2)17-12-32-21-22-13(3)18(20(24)28-6)19(23(17)21)15-10-9-14(26-4)11-16(15)27-5/h9-12,19H,7-8H2,1-6H3
InChIKeyBMAVJLUEJRMTJZ-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.68
Rot. Bonds9

About methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 146015200) has the molecular formula C21H27N2O7PS and a molecular weight of 482.50 g/mol. Its IUPAC name is methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID146015200
Molecular FormulaC21H27N2O7PS
Molecular Weight482.50 g/mol
Exact Mass482.13
IUPAC Namemethyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOP(=O)(OCC)C1=CSC2=NC(C)=C(C(=O)OC)C(c3ccc(OC)cc3OC)N12
InChIInChI=1S/C21H27N2O7PS/c1-7-29-31(25,30-8-2)17-12-32-21-22-13(3)18(20(24)28-6)19(23(17)21)15-10-9-14(26-4)11-16(15)27-5/h9-12,19H,7-8H2,1-6H3
InChIKeyBMAVJLUEJRMTJZ-UHFFFAOYSA-N
XLogP4.68
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 146015200) is methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOP(=O)(OCC)C1=CSC2=NC(C)=C(C(=O)OC)C(c3ccc(OC)cc3OC)N12.
What is the InChIKey of methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BMAVJLUEJRMTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O7PS/c1-7-29-31(25,30-8-2)17-12-32-21-22-13(3)18(20(24)28-6)19(23(17)21)15-10-9-14(26-4)11-16(15)27-5/h9-12,19H,7-8H2,1-6H3.
What are the key properties of methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 482.50 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diethoxyphosphoryl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 146015200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).