methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate

C13H10N4O2 — CID 114214005

IUPACmethyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1Nc1cccc(C#N)c1
InChIInChI=1S/C13H10N4O2/c1-19-13(18)11-7-15-8-16-12(11)17-10-4-2-3-9(5-10)6-14/h2-5,7-8H,1H3,(H,15,16,17)
InChIKeyDKVQVSONONGQAC-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.88
Rot. Bonds3

About methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate

methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate (PubChem CID 114214005) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate
PubChem CID114214005
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Namemethyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1Nc1cccc(C#N)c1
InChIInChI=1S/C13H10N4O2/c1-19-13(18)11-7-15-8-16-12(11)17-10-4-2-3-9(5-10)6-14/h2-5,7-8H,1H3,(H,15,16,17)
InChIKeyDKVQVSONONGQAC-UHFFFAOYSA-N
XLogP1.88
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(3-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 80571651
ethyl 2-(3-cyanoanilino)pyridine-3-carboxylate
CID 19085386
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
CID 107193190
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
4-(3-chloroanilino)pyrimidine-5-carboxylic acid
CID 28906082
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
methyl 5-fluoro-2-(3-fluoroanilino)pyridine-3-carboxylate
CID 90092866
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 110434481

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate (CID 114214005) is methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate is COC(=O)c1cncnc1Nc1cccc(C#N)c1.
What is the InChIKey of methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate?
The InChIKey is DKVQVSONONGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-19-13(18)11-7-15-8-16-12(11)17-10-4-2-3-9(5-10)6-14/h2-5,7-8H,1H3,(H,15,16,17).
What are the key properties of methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate?
methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 114214005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).