methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate

C22H24N4O2 — CID 112937685

IUPACmethyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
SMILESCCN(CC)c1cc(-c2ccccc2)nc(Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C22H24N4O2/c1-4-26(5-2)20-15-19(16-10-7-6-8-11-16)24-22(25-20)23-18-13-9-12-17(14-18)21(27)28-3/h6-15H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyCYTYCDNOTBLUGS-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.52
Rot. Bonds7

About methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate

methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate (PubChem CID 112937685) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
PubChem CID112937685
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namemethyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
SMILESCCN(CC)c1cc(-c2ccccc2)nc(Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C22H24N4O2/c1-4-26(5-2)20-15-19(16-10-7-6-8-11-16)24-22(25-20)23-18-13-9-12-17(14-18)21(27)28-3/h6-15H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyCYTYCDNOTBLUGS-UHFFFAOYSA-N
XLogP4.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate (CID 112937685) is methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate is CCN(CC)c1cc(-c2ccccc2)nc(Nc2cccc(C(=O)OC)c2)n1.
What is the InChIKey of methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate?
The InChIKey is CYTYCDNOTBLUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-4-26(5-2)20-15-19(16-10-7-6-8-11-16)24-22(25-20)23-18-13-9-12-17(14-18)21(27)28-3/h6-15H,4-5H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112937685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).