ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate

C20H20N4O3S — CID 108773745

IUPACethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N(Cc1ccccn1)c1ccccc1O
InChIInChI=1S/C20H20N4O3S/c1-3-27-19(26)15-12-22-20(28-2)23-18(15)24(13-14-8-6-7-11-21-14)16-9-4-5-10-17(16)25/h4-12,25H,3,13H2,1-2H3
InChIKeyXGAYPMYWRIGWME-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.81
Rot. Bonds7

About ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 108773745) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID108773745
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N(Cc1ccccn1)c1ccccc1O
InChIInChI=1S/C20H20N4O3S/c1-3-27-19(26)15-12-22-20(28-2)23-18(15)24(13-14-8-6-7-11-21-14)16-9-4-5-10-17(16)25/h4-12,25H,3,13H2,1-2H3
InChIKeyXGAYPMYWRIGWME-UHFFFAOYSA-N
XLogP3.81
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylpyrimidine-5-carboxylate
CID 108773733
ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate
CID 108773752
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 114213761
ethyl 4-ethyl-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 102972840
ethyl 4-[(3-ethoxy-3-oxopropyl)-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 67983089
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
CID 4561647
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
ethyl 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 108773745) is ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N(Cc1ccccn1)c1ccccc1O.
What is the InChIKey of ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is XGAYPMYWRIGWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-27-19(26)15-12-22-20(28-2)23-18(15)24(13-14-8-6-7-11-21-14)16-9-4-5-10-17(16)25/h4-12,25H,3,13H2,1-2H3.
What are the key properties of ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 108773745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).