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

C20H20N4O2 — CID 112915578

IUPACmethyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(NCc3ccccc3)n2)c1
InChIInChI=1S/C20H20N4O2/c1-14-11-18(21-13-15-7-4-3-5-8-15)24-20(22-14)23-17-10-6-9-16(12-17)19(25)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyCBLLKMJGOQCVJG-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.93
Rot. Bonds6

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

methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112915578) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112915578
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(NCc3ccccc3)n2)c1
InChIInChI=1S/C20H20N4O2/c1-14-11-18(21-13-15-7-4-3-5-8-15)24-20(22-14)23-17-10-6-9-16(12-17)19(25)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24)
InChIKeyCBLLKMJGOQCVJG-UHFFFAOYSA-N
XLogP3.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
4-N-benzyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 5276763
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112924455
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
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
N-[4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112915576
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 3-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzoate
CID 112892481

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112915578) is methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(C)cc(NCc3ccccc3)n2)c1.
What is the InChIKey of methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is CBLLKMJGOQCVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-11-18(21-13-15-7-4-3-5-8-15)24-20(22-14)23-17-10-6-9-16(12-17)19(25)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 348.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112915578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).