methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate

C13H13N5O2S — CID 136572846

IUPACmethyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCNc2ccnc(C#N)n2)sc1C
InChIInChI=1S/C13H13N5O2S/c1-8-12(13(19)20-2)18-11(21-8)4-6-15-9-3-5-16-10(7-14)17-9/h3,5H,4,6H2,1-2H3,(H,15,16,17)
InChIKeyYISRMFBKPYLTSV-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 136572846) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID136572846
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Namemethyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(CCNc2ccnc(C#N)n2)sc1C
InChIInChI=1S/C13H13N5O2S/c1-8-12(13(19)20-2)18-11(21-8)4-6-15-9-3-5-16-10(7-14)17-9/h3,5H,4,6H2,1-2H3,(H,15,16,17)
InChIKeyYISRMFBKPYLTSV-UHFFFAOYSA-N
XLogP1.55
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[2-[(2-chloroacetyl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 167910752
methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
methyl 2-[(dimethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422814
4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
CID 130587444
methyl 2-(tert-butylsulfanylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422857
methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531
methyl 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 113307000
methyl 2-[2-(furan-2-yl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306858
methyl 2-[(2-methoxyethylamino)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422071
4-(2-aminopropylamino)pyrimidine-2-carbonitrile
CID 130587580
methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422892
methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 136572846) is methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(CCNc2ccnc(C#N)n2)sc1C.
What is the InChIKey of methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is YISRMFBKPYLTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-8-12(13(19)20-2)18-11(21-8)4-6-15-9-3-5-16-10(7-14)17-9/h3,5H,4,6H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 303.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-cyanopyrimidin-4-yl)amino]ethyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 136572846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).