propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate

C20H22N6O5S — CID 134143887

IUPACpropan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(C)OC(=O)OCN(c1ncccn1)c1nc(-c2cnccn2)c(C(=O)OC(C)C)s1
InChIInChI=1S/C20H22N6O5S/c1-12(2)30-17(27)16-15(14-10-21-8-9-22-14)25-19(32-16)26(18-23-6-5-7-24-18)11-29-20(28)31-13(3)4/h5-10,12-13H,11H2,1-4H3
InChIKeyUVXISIGPSPQNJT-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.61
Rot. Bonds8

About propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate

propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 134143887) has the molecular formula C20H22N6O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID134143887
Molecular FormulaC20H22N6O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Namepropan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(C)OC(=O)OCN(c1ncccn1)c1nc(-c2cnccn2)c(C(=O)OC(C)C)s1
InChIInChI=1S/C20H22N6O5S/c1-12(2)30-17(27)16-15(14-10-21-8-9-22-14)25-19(32-16)26(18-23-6-5-7-24-18)11-29-20(28)31-13(3)4/h5-10,12-13H,11H2,1-4H3
InChIKeyUVXISIGPSPQNJT-UHFFFAOYSA-N
XLogP3.61
TPSA129.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate (CID 134143887) is propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate is CC(C)OC(=O)OCN(c1ncccn1)c1nc(-c2cnccn2)c(C(=O)OC(C)C)s1.
What is the InChIKey of propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is UVXISIGPSPQNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5S/c1-12(2)30-17(27)16-15(14-10-21-8-9-22-14)25-19(32-16)26(18-23-6-5-7-24-18)11-29-20(28)31-13(3)4/h5-10,12-13H,11H2,1-4H3.
What are the key properties of propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?
propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[propan-2-yloxycarbonyloxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134143887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).