ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate

C21H22N4O2 — CID 112902600

IUPACethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C21H22N4O2/c1-4-27-20(26)17-7-5-6-8-18(17)24-19-11-12-22-21(25-19)23-16-10-9-14(2)15(3)13-16/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyYFNFCSUBAPXCSN-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.76
Rot. Bonds6

About ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112902600) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112902600
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nameethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C21H22N4O2/c1-4-27-20(26)17-7-5-6-8-18(17)24-19-11-12-22-21(25-19)23-16-10-9-14(2)15(3)13-16/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyYFNFCSUBAPXCSN-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315101
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906464
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194766
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate (CID 112902600) is ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccnc(Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is YFNFCSUBAPXCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-4-27-20(26)17-7-5-6-8-18(17)24-19-11-12-22-21(25-19)23-16-10-9-14(2)15(3)13-16/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112902600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).