methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate

C17H13N5O2 — CID 168546420

IUPACmethyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C17H13N5O2/c1-24-17(23)15-14(19)12(9-18)10-22(15)13-5-3-11(4-6-13)16-20-7-2-8-21-16/h2-8,10H,19H2,1H3
InChIKeyMTLWQMNAKZYAMH-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.17
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate (PubChem CID 168546420) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
PubChem CID168546420
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Namemethyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C17H13N5O2/c1-24-17(23)15-14(19)12(9-18)10-22(15)13-5-3-11(4-6-13)16-20-7-2-8-21-16/h2-8,10H,19H2,1H3
InChIKeyMTLWQMNAKZYAMH-UHFFFAOYSA-N
XLogP2.17
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
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
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168511920
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-4-cyano-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547688
methyl 3-amino-4-cyano-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549271
methyl 3-amino-4-cyano-1-[4-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]pyrrole-2-carboxylate
CID 168547927
methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168548667
methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549528
methyl 3-amino-4-cyano-1-[4-(3-propan-2-yloxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546834

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate (CID 168546420) is methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2ncccn2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate?
The InChIKey is MTLWQMNAKZYAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-24-17(23)15-14(19)12(9-18)10-22(15)13-5-3-11(4-6-13)16-20-7-2-8-21-16/h2-8,10H,19H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).