methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate

C19H15N5O2 — CID 169398246

IUPACmethyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(-c3nc(N)nc(N)c3C#N)c2)c1
InChIInChI=1S/C19H15N5O2/c1-26-18(25)14-7-3-5-12(9-14)11-4-2-6-13(8-11)16-15(10-20)17(21)24-19(22)23-16/h2-9H,1H3,(H4,21,22,23,24)
InChIKeySISMSSMZWWZSBS-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.63
Rot. Bonds3

About methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate

methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate (PubChem CID 169398246) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
PubChem CID169398246
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Namemethyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cccc(-c3nc(N)nc(N)c3C#N)c2)c1
InChIInChI=1S/C19H15N5O2/c1-26-18(25)14-7-3-5-12(9-14)11-4-2-6-13(8-11)16-15(10-20)17(21)24-19(22)23-16/h2-9H,1H3,(H4,21,22,23,24)
InChIKeySISMSSMZWWZSBS-UHFFFAOYSA-N
XLogP2.63
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,6-diamino-5-cyanopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 169398285
methyl 2-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]-5-nitrobenzoate
CID 169398738
methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate
CID 56752371
methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate
CID 70992018
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
CID 169397653
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
2,4-diamino-6-[3-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
CID 169397582
2,4-diamino-6-[3-(2,4-difluorophenyl)phenyl]pyrimidine-5-carbonitrile
CID 169396904
2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile
CID 169398364
methyl 3-(6-cyano-3-pyridinyl)benzoate
CID 69487036
methyl 3-(2-cyanothiophen-3-yl)benzoate
CID 18945141

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate?
The IUPAC name of methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate (CID 169398246) is methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate is COC(=O)c1cccc(-c2cccc(-c3nc(N)nc(N)c3C#N)c2)c1.
What is the InChIKey of methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate?
The InChIKey is SISMSSMZWWZSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-26-18(25)14-7-3-5-12(9-14)11-4-2-6-13(8-11)16-15(10-20)17(21)24-19(22)23-16/h2-9H,1H3,(H4,21,22,23,24).
What are the key properties of methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate?
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate has a molecular weight of 345.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate is sourced from PubChem (CID 169398246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).