methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate

C22H20N6O3S — CID 58688342

IUPACmethyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C22H20N6O3S/c1-12-7-14(30-3)8-13(2)19(12)16-9-15(18-11-25-21(32-18)28-22(29)31-4)26-20(27-16)17-10-23-5-6-24-17/h5-11H,1-4H3,(H,25,28,29)
InChIKeyMTHYJGOTWRWQBV-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.53
Rot. Bonds5

About methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate

methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58688342) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID58688342
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Namemethyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C22H20N6O3S/c1-12-7-14(30-3)8-13(2)19(12)16-9-15(18-11-25-21(32-18)28-22(29)31-4)26-20(27-16)17-10-23-5-6-24-17/h5-11H,1-4H3,(H,25,28,29)
InChIKeyMTHYJGOTWRWQBV-UHFFFAOYSA-N
XLogP4.53
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58688342) is methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1.
What is the InChIKey of methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is MTHYJGOTWRWQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-12-7-14(30-3)8-13(2)19(12)16-9-15(18-11-25-21(32-18)28-22(29)31-4)26-20(27-16)17-10-23-5-6-24-17/h5-11H,1-4H3,(H,25,28,29).
What are the key properties of methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 448.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58688342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).