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

C21H19N5O2 — CID 169396909

IUPACpropan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccccc2-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C21H19N5O2/c1-12(2)28-20(27)14-9-7-13(8-10-14)15-5-3-4-6-16(15)18-17(11-22)19(23)26-21(24)25-18/h3-10,12H,1-2H3,(H4,23,24,25,26)
InChIKeyIDDKHVVOSHEJRQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.41
Rot. Bonds4

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

propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate (PubChem CID 169396909) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
PubChem CID169396909
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Namepropan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccccc2-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C21H19N5O2/c1-12(2)28-20(27)14-9-7-13(8-10-14)15-5-3-4-6-16(15)18-17(11-22)19(23)26-21(24)25-18/h3-10,12H,1-2H3,(H4,23,24,25,26)
InChIKeyIDDKHVVOSHEJRQ-UHFFFAOYSA-N
XLogP3.41
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-(2-aminophenyl)benzoate
CID 2756356
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
propan-2-yl 4-(2-methylphenyl)benzoate
CID 139781479
propan-2-yl 4-(2-carbamoylphenyl)benzoate
CID 70179260
2-(2,6-diamino-5-cyanopyrimidin-4-yl)benzenesulfonic acid
CID 169396019
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
CID 169396141
propan-2-yl 4-[2-(1H-benzimidazol-2-yl)phenyl]benzoate
CID 168554029
2,4-diamino-6-[2-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396692
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
2,4-diamino-6-[2-(3-methyl-1,2-thiazol-5-yl)phenyl]pyrimidine-5-carbonitrile
CID 169397583
2,4-diamino-6-(4-methoxynaphthalen-1-yl)pyrimidine-5-carbonitrile
CID 169396208
2,4-diamino-6-[4-(2-cyano-3-pyridinyl)phenyl]pyrimidine-5-carbonitrile
CID 169397299

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate?
The IUPAC name of propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate (CID 169396909) is propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate is CC(C)OC(=O)c1ccc(-c2ccccc2-c2nc(N)nc(N)c2C#N)cc1.
What is the InChIKey of propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate?
The InChIKey is IDDKHVVOSHEJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-12(2)28-20(27)14-9-7-13(8-10-14)15-5-3-4-6-16(15)18-17(11-22)19(23)26-21(24)25-18/h3-10,12H,1-2H3,(H4,23,24,25,26).
What are the key properties of propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate?
propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate has a molecular weight of 373.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate is sourced from PubChem (CID 169396909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).