2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate

C12H13IN4O2S — CID 174615234

IUPAC2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate
SMILESCc1nc(I)cc(Nc2ncc(C(C)(C)OC=O)s2)n1
InChIInChI=1S/C12H13IN4O2S/c1-7-15-9(13)4-10(16-7)17-11-14-5-8(20-11)12(2,3)19-6-18/h4-6H,1-3H3,(H,14,15,16,17)
InChIKeyZWBSMBMGFZXGAR-UHFFFAOYSA-N
MW404.23 g/mol
LogP3.00
Rot. Bonds5

About 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate

2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate (PubChem CID 174615234) has the molecular formula C12H13IN4O2S and a molecular weight of 404.23 g/mol. Its IUPAC name is 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate.

Molecular Properties

Compound Name2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate
PubChem CID174615234
Molecular FormulaC12H13IN4O2S
Molecular Weight404.23 g/mol
Exact Mass403.98
IUPAC Name2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate
SMILESCc1nc(I)cc(Nc2ncc(C(C)(C)OC=O)s2)n1
InChIInChI=1S/C12H13IN4O2S/c1-7-15-9(13)4-10(16-7)17-11-14-5-8(20-11)12(2,3)19-6-18/h4-6H,1-3H3,(H,14,15,16,17)
InChIKeyZWBSMBMGFZXGAR-UHFFFAOYSA-N
XLogP3.00
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate?
The IUPAC name of 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate (CID 174615234) is 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate.
What is the SMILES notation for 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate?
The canonical SMILES for 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate is Cc1nc(I)cc(Nc2ncc(C(C)(C)OC=O)s2)n1.
What is the InChIKey of 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate?
The InChIKey is ZWBSMBMGFZXGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O2S/c1-7-15-9(13)4-10(16-7)17-11-14-5-8(20-11)12(2,3)19-6-18/h4-6H,1-3H3,(H,14,15,16,17).
What are the key properties of 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate?
2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate has a molecular weight of 404.23 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate is sourced from PubChem (CID 174615234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).