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

C11H11ClN4O2S — CID 174602313

IUPAC[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate
SMILESCc1nc(Cl)cc(NC(COC=O)c2cncs2)n1
InChIInChI=1S/C11H11ClN4O2S/c1-7-14-10(12)2-11(15-7)16-8(4-18-6-17)9-3-13-5-19-9/h2-3,5-6,8H,4H2,1H3,(H,14,15,16)
InChIKeyITYHNETVFHPROI-UHFFFAOYSA-N
MW298.76 g/mol
LogP2.22
Rot. Bonds6

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

[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate (PubChem CID 174602313) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is [2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate.

Molecular Properties

Compound Name[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate
PubChem CID174602313
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate
SMILESCc1nc(Cl)cc(NC(COC=O)c2cncs2)n1
InChIInChI=1S/C11H11ClN4O2S/c1-7-14-10(12)2-11(15-7)16-8(4-18-6-17)9-3-13-5-19-9/h2-3,5-6,8H,4H2,1H3,(H,14,15,16)
InChIKeyITYHNETVFHPROI-UHFFFAOYSA-N
XLogP2.22
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
The IUPAC name of [2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate (CID 174602313) is [2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate.
What is the SMILES notation for [2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
The canonical SMILES for [2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate is Cc1nc(Cl)cc(NC(COC=O)c2cncs2)n1.
What is the InChIKey of [2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
The InChIKey is ITYHNETVFHPROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-7-14-10(12)2-11(15-7)16-8(4-18-6-17)9-3-13-5-19-9/h2-3,5-6,8H,4H2,1H3,(H,14,15,16).
What are the key properties of [2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate?
[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate has a molecular weight of 298.76 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-(1,3-thiazol-5-yl)ethyl] formate is sourced from PubChem (CID 174602313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).