methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate

C19H25N5O3 — CID 109325521

IUPACmethyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(NCCCN(C)C)n1
InChIInChI=1S/C19H25N5O3/c1-13-12-16(23-19(21-13)20-10-7-11-24(2)3)17(25)22-15-9-6-5-8-14(15)18(26)27-4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,22,25)(H,20,21,23)
InChIKeyQMEGOYUISSEROO-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.19
Rot. Bonds8

About methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109325521) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109325521
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Namemethyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(NCCCN(C)C)n1
InChIInChI=1S/C19H25N5O3/c1-13-12-16(23-19(21-13)20-10-7-11-24(2)3)17(25)22-15-9-6-5-8-14(15)18(26)27-4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,22,25)(H,20,21,23)
InChIKeyQMEGOYUISSEROO-UHFFFAOYSA-N
XLogP2.19
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethylamino]-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109324949
N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325548
2-[3-(dimethylamino)propylamino]-N-(2,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109325473
methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332675
ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109319049
methyl 2-[[5-[3-(dimethylamino)propylamino]pyridine-2-carbonyl]amino]benzoate
CID 109186207
N-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325406
N-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325553
N-(2,4-dimethoxyphenyl)-2-[2-(dimethylamino)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109324958
methyl 2-[[2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337500
N-(2-bromophenyl)-2-(3-methoxypropylamino)-6-methylpyrimidine-4-carboxamide
CID 109323995
methyl 2-[[4-(3-methoxypropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109324151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109325521) is methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(C)nc(NCCCN(C)C)n1.
What is the InChIKey of methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is QMEGOYUISSEROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-13-12-16(23-19(21-13)20-10-7-11-24(2)3)17(25)22-15-9-6-5-8-14(15)18(26)27-4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,22,25)(H,20,21,23).
What are the key properties of methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109325521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).