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

C19H22N6O4S — CID 134151504

IUPACpropan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
SMILESCOCCOCN(c1ncccn1)c1nc(-c2cnccn2)c(C(=O)OC(C)C)s1
InChIInChI=1S/C19H22N6O4S/c1-13(2)29-17(26)16-15(14-11-20-7-8-21-14)24-19(30-16)25(12-28-10-9-27-3)18-22-5-4-6-23-18/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyQQFPLAKSNXVSJF-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.71
Rot. Bonds10

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

propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 134151504) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID134151504
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Namepropan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
SMILESCOCCOCN(c1ncccn1)c1nc(-c2cnccn2)c(C(=O)OC(C)C)s1
InChIInChI=1S/C19H22N6O4S/c1-13(2)29-17(26)16-15(14-11-20-7-8-21-14)24-19(30-16)25(12-28-10-9-27-3)18-22-5-4-6-23-18/h4-8,11,13H,9-10,12H2,1-3H3
InChIKeyQQFPLAKSNXVSJF-UHFFFAOYSA-N
XLogP2.71
TPSA112.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate (CID 134151504) is propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate is COCCOCN(c1ncccn1)c1nc(-c2cnccn2)c(C(=O)OC(C)C)s1.
What is the InChIKey of propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is QQFPLAKSNXVSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-13(2)29-17(26)16-15(14-11-20-7-8-21-14)24-19(30-16)25(12-28-10-9-27-3)18-22-5-4-6-23-18/h4-8,11,13H,9-10,12H2,1-3H3.
What are the key properties of propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?
propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-methoxyethoxymethyl(pyrimidin-2-yl)amino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134151504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).