methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate

C22H24N4O2 — CID 112903365

IUPACmethyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(Nc3ccccc3C(C)(C)C)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-22(2,3)17-7-5-6-8-18(17)25-21-23-14-13-19(26-21)24-16-11-9-15(10-12-16)20(27)28-4/h5-14H,1-4H3,(H2,23,24,25,26)
InChIKeyUAWCDNMEODCFPL-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.05
Rot. Bonds5

About methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112903365) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112903365
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namemethyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(Nc3ccccc3C(C)(C)C)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-22(2,3)17-7-5-6-8-18(17)25-21-23-14-13-19(26-21)24-16-11-9-15(10-12-16)20(27)28-4/h5-14H,1-4H3,(H2,23,24,25,26)
InChIKeyUAWCDNMEODCFPL-UHFFFAOYSA-N
XLogP5.05
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877772
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
N-[4-[[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905487
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate (CID 112903365) is methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(Nc3ccccc3C(C)(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is UAWCDNMEODCFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-22(2,3)17-7-5-6-8-18(17)25-21-23-14-13-19(26-21)24-16-11-9-15(10-12-16)20(27)28-4/h5-14H,1-4H3,(H2,23,24,25,26).
What are the key properties of methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112903365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).