methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate

C22H24N4O2 — CID 112900117

IUPACmethyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(N(Cc3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-16(2)26(15-17-7-5-4-6-8-17)22-23-14-13-20(25-22)24-19-11-9-18(10-12-19)21(27)28-3/h4-14,16H,15H2,1-3H3,(H,23,24,25)
InChIKeyFFOLIBFLAKXJJO-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.42
Rot. Bonds7

About methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate

methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112900117) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID112900117
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namemethyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(N(Cc3ccccc3)C(C)C)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-16(2)26(15-17-7-5-4-6-8-17)22-23-14-13-20(25-22)24-19-11-9-18(10-12-19)21(27)28-3/h4-14,16H,15H2,1-3H3,(H,23,24,25)
InChIKeyFFOLIBFLAKXJJO-UHFFFAOYSA-N
XLogP4.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900118
3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid
CID 113193722
methyl 4-[[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876113
methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112959522
methyl 3-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900053
2-N-benzyl-4-N-(2-chlorophenyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900090
N-(4-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311664
2-N-benzyl-4-N-(2-phenylethyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112893961
methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112893102
methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
CID 112900299
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 4-[[2-[benzyl(ethyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109212562

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate (CID 112900117) is methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(N(Cc3ccccc3)C(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is FFOLIBFLAKXJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16(2)26(15-17-7-5-4-6-8-17)22-23-14-13-20(25-22)24-19-11-9-18(10-12-19)21(27)28-3/h4-14,16H,15H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112900117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).