1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea

C20H15Cl2N7O2S — CID 58688380

IUPAC1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea
SMILESCNC(=O)Nc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C20H15Cl2N7O2S/c1-23-19(30)29-20-26-9-16(32-20)13-7-14(17-11(21)5-10(31-2)6-12(17)22)28-18(27-13)15-8-24-3-4-25-15/h3-9H,1-2H3,(H2,23,26,29,30)
InChIKeyVCVUTSJXFBAJEE-UHFFFAOYSA-N
MW488.36 g/mol
LogP4.79
Rot. Bonds5

About 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea

1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea (PubChem CID 58688380) has the molecular formula C20H15Cl2N7O2S and a molecular weight of 488.36 g/mol. Its IUPAC name is 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea
PubChem CID58688380
Molecular FormulaC20H15Cl2N7O2S
Molecular Weight488.36 g/mol
Exact Mass487.04
IUPAC Name1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea
SMILESCNC(=O)Nc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C20H15Cl2N7O2S/c1-23-19(30)29-20-26-9-16(32-20)13-7-14(17-11(21)5-10(31-2)6-12(17)22)28-18(27-13)15-8-24-3-4-25-15/h3-9H,1-2H3,(H2,23,26,29,30)
InChIKeyVCVUTSJXFBAJEE-UHFFFAOYSA-N
XLogP4.79
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea?
The IUPAC name of 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea (CID 58688380) is 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea.
What is the SMILES notation for 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea?
The canonical SMILES for 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea is CNC(=O)Nc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1.
What is the InChIKey of 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea?
The InChIKey is VCVUTSJXFBAJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7O2S/c1-23-19(30)29-20-26-9-16(32-20)13-7-14(17-11(21)5-10(31-2)6-12(17)22)28-18(27-13)15-8-24-3-4-25-15/h3-9H,1-2H3,(H2,23,26,29,30).
What are the key properties of 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea?
1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea has a molecular weight of 488.36 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea is sourced from PubChem (CID 58688380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).