ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate

C19H27N5O2 — CID 112870680

IUPACethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(NCCCN(C)C)nc(C)n1
InChIInChI=1S/C19H27N5O2/c1-5-26-19(25)15-9-6-7-10-16(15)23-18-13-17(21-14(2)22-18)20-11-8-12-24(3)4/h6-7,9-10,13H,5,8,11-12H2,1-4H3,(H2,20,21,22,23)
InChIKeyBGQZYPQIGHJCPL-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.07
Rot. Bonds9

About ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112870680) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112870680
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Nameethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(NCCCN(C)C)nc(C)n1
InChIInChI=1S/C19H27N5O2/c1-5-26-19(25)15-9-6-7-10-16(15)23-18-13-17(21-14(2)22-18)20-11-8-12-24(3)4/h6-7,9-10,13H,5,8,11-12H2,1-4H3,(H2,20,21,22,23)
InChIKeyBGQZYPQIGHJCPL-UHFFFAOYSA-N
XLogP3.07
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

6-N-[3-(dimethylamino)propyl]-4-N-(2-ethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112870595
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855
ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871899
ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109360363
6-N-[3-(dimethylamino)propyl]-2-methyl-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112870627
ethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112879132
ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109344845
6-N-[3-(dimethylamino)propyl]-2-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112870599
methyl 2-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366288
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
ethyl 2-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109365152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate (CID 112870680) is ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(NCCCN(C)C)nc(C)n1.
What is the InChIKey of ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is BGQZYPQIGHJCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-5-26-19(25)15-9-6-7-10-16(15)23-18-13-17(21-14(2)22-18)20-11-8-12-24(3)4/h6-7,9-10,13H,5,8,11-12H2,1-4H3,(H2,20,21,22,23).
What are the key properties of ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 357.46 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112870680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).