methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate

C21H22N4O2 — CID 112865516

IUPACmethyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccccc3C(C)C)ncn2)cc1
InChIInChI=1S/C21H22N4O2/c1-14(2)17-6-4-5-7-18(17)25-20-12-19(22-13-23-20)24-16-10-8-15(9-11-16)21(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyIFSWSZLWSDIMLI-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.87
Rot. Bonds6

About methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112865516) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112865516
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccccc3C(C)C)ncn2)cc1
InChIInChI=1S/C21H22N4O2/c1-14(2)17-6-4-5-7-18(17)25-20-12-19(22-13-23-20)24-16-10-8-15(9-11-16)21(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyIFSWSZLWSDIMLI-UHFFFAOYSA-N
XLogP4.87
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[[4-[(2-propan-2-ylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109177046
methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866857
methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate
CID 112928963
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
methyl 4-[[6-(2-propan-2-ylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163018
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
N-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865512
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
methyl 4-[[6-[(2-propan-2-ylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128195
N-(4-methoxyphenyl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109357562

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate (CID 112865516) is methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(Nc3ccccc3C(C)C)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is IFSWSZLWSDIMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)17-6-4-5-7-18(17)25-20-12-19(22-13-23-20)24-16-10-8-15(9-11-16)21(26)27-3/h4-14H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112865516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).