methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate

C23H25N5O3 — CID 25256253

IUPACmethyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(NCCN(C)C)nc(-c2ccccc2)n1
InChIInChI=1S/C23H25N5O3/c1-28(2)14-13-24-20-15-19(25-21(27-20)16-9-5-4-6-10-16)22(29)26-18-12-8-7-11-17(18)23(30)31-3/h4-12,15H,13-14H2,1-3H3,(H,26,29)(H,24,25,27)
InChIKeyOXYWFCBZDFSYLX-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.16
Rot. Bonds8

About methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 25256253) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID25256253
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Namemethyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(NCCN(C)C)nc(-c2ccccc2)n1
InChIInChI=1S/C23H25N5O3/c1-28(2)14-13-24-20-15-19(25-21(27-20)16-9-5-4-6-10-16)22(29)26-18-12-8-7-11-17(18)23(30)31-3/h4-12,15H,13-14H2,1-3H3,(H,26,29)(H,24,25,27)
InChIKeyOXYWFCBZDFSYLX-UHFFFAOYSA-N
XLogP3.16
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate (CID 25256253) is methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(NCCN(C)C)nc(-c2ccccc2)n1.
What is the InChIKey of methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is OXYWFCBZDFSYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-28(2)14-13-24-20-15-19(25-21(27-20)16-9-5-4-6-10-16)22(29)26-18-12-8-7-11-17(18)23(30)31-3/h4-12,15H,13-14H2,1-3H3,(H,26,29)(H,24,25,27).
What are the key properties of methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 419.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 25256253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).