methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate

C21H21N5O3 — CID 109351611

IUPACmethyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(N(C)CCc3ccncc3)ncn2)c1
InChIInChI=1S/C21H21N5O3/c1-26(11-8-15-6-9-22-10-7-15)19-13-18(23-14-24-19)20(27)25-17-5-3-4-16(12-17)21(28)29-2/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,25,27)
InChIKeyVLDATQGLJXBOPC-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.59
Rot. Bonds7

About methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate

methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109351611) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109351611
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(N(C)CCc3ccncc3)ncn2)c1
InChIInChI=1S/C21H21N5O3/c1-26(11-8-15-6-9-22-10-7-15)19-13-18(23-14-24-19)20(27)25-17-5-3-4-16(12-17)21(28)29-2/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,25,27)
InChIKeyVLDATQGLJXBOPC-UHFFFAOYSA-N
XLogP2.59
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-[benzyl(methyl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109347849
methyl 3-(pyrimidine-4-carbonylamino)benzoate
CID 110699213
N-(2-tert-butylphenyl)-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carboxamide
CID 109351580
N-(4-chloro-2-methylphenyl)-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carboxamide
CID 109351589
N-[(3-methylphenyl)methyl]-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carboxamide
CID 109347162
N-(3-acetamidophenyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyrazine-2-carboxamide
CID 109285128
methyl 3-[[2-[butyl(methyl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109175597
methyl 3-[[5-[methyl(2-pyridin-4-ylethyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109159242
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
methyl 3-(pyrazine-2-carbonylamino)benzoate
CID 862107
N-(3-acetylphenyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109237130
N-(3-acetylphenyl)-6-(diethylamino)pyrimidine-4-carboxamide
CID 109353333

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate (CID 109351611) is methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(N(C)CCc3ccncc3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is VLDATQGLJXBOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-26(11-8-15-6-9-22-10-7-15)19-13-18(23-14-24-19)20(27)25-17-5-3-4-16(12-17)21(28)29-2/h3-7,9-10,12-14H,8,11H2,1-2H3,(H,25,27).
What are the key properties of methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109351611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).