methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate

C20H19N5O3 — CID 112866713

IUPACmethyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Nc3cccc(NC(C)=O)c3)ncn2)c1
InChIInChI=1S/C20H19N5O3/c1-13(26)23-16-7-4-8-17(10-16)25-19-11-18(21-12-22-19)24-15-6-3-5-14(9-15)20(27)28-2/h3-12H,1-2H3,(H,23,26)(H2,21,22,24,25)
InChIKeyMTRFXWMIEMFYQC-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.71
Rot. Bonds6

About methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112866713) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112866713
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Namemethyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Nc3cccc(NC(C)=O)c3)ncn2)c1
InChIInChI=1S/C20H19N5O3/c1-13(26)23-16-7-4-8-17(10-16)25-19-11-18(21-12-22-19)24-15-6-3-5-14(9-15)20(27)28-2/h3-12H,1-2H3,(H,23,26)(H2,21,22,24,25)
InChIKeyMTRFXWMIEMFYQC-UHFFFAOYSA-N
XLogP3.71
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
N-[3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864949
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
N-[3-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865411
N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865842
N-[3-[[6-(propan-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112854630

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate (CID 112866713) is methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(Nc3cccc(NC(C)=O)c3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is MTRFXWMIEMFYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-13(26)23-16-7-4-8-17(10-16)25-19-11-18(21-12-22-19)24-15-6-3-5-14(9-15)20(27)28-2/h3-12H,1-2H3,(H,23,26)(H2,21,22,24,25).
What are the key properties of methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112866713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).