methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate

C20H19N5O4S — CID 168546768

IUPACmethyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(SCc2nc(OC)cc(OC)n2)cc1
InChIInChI=1S/C20H19N5O4S/c1-27-16-8-17(28-2)24-15(23-16)11-30-14-6-4-13(5-7-14)25-10-12(9-21)18(22)19(25)20(26)29-3/h4-8,10H,11,22H2,1-3H3
InChIKeyRBPYCWOIKWYORF-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.82
Rot. Bonds7

About methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168546768) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
PubChem CID168546768
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(SCc2nc(OC)cc(OC)n2)cc1
InChIInChI=1S/C20H19N5O4S/c1-27-16-8-17(28-2)24-15(23-16)11-30-14-6-4-13(5-7-14)25-10-12(9-21)18(22)19(25)20(26)29-3/h4-8,10H,11,22H2,1-3H3
InChIKeyRBPYCWOIKWYORF-UHFFFAOYSA-N
XLogP2.82
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate
CID 168547229
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate
CID 168549615
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate (CID 168546768) is methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(SCc2nc(OC)cc(OC)n2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is RBPYCWOIKWYORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-27-16-8-17(28-2)24-15(23-16)11-30-14-6-4-13(5-7-14)25-10-12(9-21)18(22)19(25)20(26)29-3/h4-8,10H,11,22H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 425.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).