methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate

C17H23N5O2 — CID 112913072

IUPACmethyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(NCCN(C)C)n2)c1
InChIInChI=1S/C17H23N5O2/c1-12-10-15(21-17(19-12)18-8-9-22(2)3)20-14-7-5-6-13(11-14)16(23)24-4/h5-7,10-11H,8-9H2,1-4H3,(H2,18,19,20,21)
InChIKeyZHLSRUZKRYPKCD-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.29
Rot. Bonds7

About methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate

methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112913072) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112913072
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Namemethyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(NCCN(C)C)n2)c1
InChIInChI=1S/C17H23N5O2/c1-12-10-15(21-17(19-12)18-8-9-22(2)3)20-14-7-5-6-13(11-14)16(23)24-4/h5-7,10-11H,8-9H2,1-4H3,(H2,18,19,20,21)
InChIKeyZHLSRUZKRYPKCD-UHFFFAOYSA-N
XLogP2.29
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112908027
methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112924455
ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913096
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
2-N-[2-(dimethylamino)ethyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112913066
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
2-N-[3-(dimethylamino)propyl]-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112913671
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate (CID 112913072) is methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C)nc(NCCN(C)C)n2)c1.
What is the InChIKey of methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is ZHLSRUZKRYPKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12-10-15(21-17(19-12)18-8-9-22(2)3)20-14-7-5-6-13(11-14)16(23)24-4/h5-7,10-11H,8-9H2,1-4H3,(H2,18,19,20,21).
What are the key properties of methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112913072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).