methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate

C20H19N5O3 — CID 112905761

IUPACmethyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(Nc2cccc(NC(C)=O)c2)n1
InChIInChI=1S/C20H19N5O3/c1-13(26)22-14-6-5-7-15(12-14)23-20-21-11-10-18(25-20)24-17-9-4-3-8-16(17)19(27)28-2/h3-12H,1-2H3,(H,22,26)(H2,21,23,24,25)
InChIKeyREABPXHLOSGZPN-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.71
Rot. Bonds6

About methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate

methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112905761) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112905761
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Namemethyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(Nc2cccc(NC(C)=O)c2)n1
InChIInChI=1S/C20H19N5O3/c1-13(26)22-14-6-5-7-15(12-14)23-20-21-11-10-18(25-20)24-17-9-4-3-8-16(17)19(27)28-2/h3-12H,1-2H3,(H,22,26)(H2,21,23,24,25)
InChIKeyREABPXHLOSGZPN-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

methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
N-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905461
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
N-[3-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112904405
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112904407
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate (CID 112905761) is methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(Nc2cccc(NC(C)=O)c2)n1.
What is the InChIKey of methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is REABPXHLOSGZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-13(26)22-14-6-5-7-15(12-14)23-20-21-11-10-18(25-20)24-17-9-4-3-8-16(17)19(27)28-2/h3-12H,1-2H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-(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 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112905761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).