methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate

C20H24N6O4 — CID 122189172

IUPACmethyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(NC(C)=O)n3)CC2)c1
InChIInChI=1S/C20H24N6O4/c1-13(27)23-19-22-9-6-16(25-19)26-10-7-20(21,8-11-26)18(29)24-15-5-3-4-14(12-15)17(28)30-2/h3-6,9,12H,7-8,10-11,21H2,1-2H3,(H,24,29)(H,22,23,25,27)
InChIKeyDFNYHODYPRNKAK-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.16
Rot. Bonds5

About methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate

methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate (PubChem CID 122189172) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate
PubChem CID122189172
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Namemethyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(NC(C)=O)n3)CC2)c1
InChIInChI=1S/C20H24N6O4/c1-13(27)23-19-22-9-6-16(25-19)26-10-7-20(21,8-11-26)18(29)24-15-5-3-4-14(12-15)17(28)30-2/h3-6,9,12H,7-8,10-11,21H2,1-2H3,(H,24,29)(H,22,23,25,27)
InChIKeyDFNYHODYPRNKAK-UHFFFAOYSA-N
XLogP1.16
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate (CID 122189172) is methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(NC(C)=O)n3)CC2)c1.
What is the InChIKey of methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate?
The InChIKey is DFNYHODYPRNKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-13(27)23-19-22-9-6-16(25-19)26-10-7-20(21,8-11-26)18(29)24-15-5-3-4-14(12-15)17(28)30-2/h3-6,9,12H,7-8,10-11,21H2,1-2H3,(H,24,29)(H,22,23,25,27).
What are the key properties of methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate?
methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate has a molecular weight of 412.45 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).