methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate

C15H14N4O2 — CID 71173554

IUPACmethyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(C)ncc2C#N)cc1
InChIInChI=1S/C15H14N4O2/c1-10-17-9-13(7-16)14(19-10)18-8-11-3-5-12(6-4-11)15(20)21-2/h3-6,9H,8H2,1-2H3,(H,17,18,19)
InChIKeySNGSFYSWZMJGEO-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.06
Rot. Bonds4

About methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate

methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate (PubChem CID 71173554) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate
PubChem CID71173554
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Namemethyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(C)ncc2C#N)cc1
InChIInChI=1S/C15H14N4O2/c1-10-17-9-13(7-16)14(19-10)18-8-11-3-5-12(6-4-11)15(20)21-2/h3-6,9H,8H2,1-2H3,(H,17,18,19)
InChIKeySNGSFYSWZMJGEO-UHFFFAOYSA-N
XLogP2.06
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate (CID 71173554) is methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc(C)ncc2C#N)cc1.
What is the InChIKey of methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate?
The InChIKey is SNGSFYSWZMJGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10-17-9-13(7-16)14(19-10)18-8-11-3-5-12(6-4-11)15(20)21-2/h3-6,9H,8H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate?
methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate has a molecular weight of 282.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate is sourced from PubChem (CID 71173554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).