methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C18H22N6O3 — CID 122189170

IUPACmethyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(N)n3)CC2)c1
InChIInChI=1S/C18H22N6O3/c1-27-15(25)12-3-2-4-13(11-12)22-16(26)18(20)6-9-24(10-7-18)14-5-8-21-17(19)23-14/h2-5,8,11H,6-7,9-10,20H2,1H3,(H,22,26)(H2,19,21,23)
InChIKeyIDQFWWKUZNCJCP-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.78
Rot. Bonds4

About methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189170) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID122189170
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Namemethyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(N)n3)CC2)c1
InChIInChI=1S/C18H22N6O3/c1-27-15(25)12-3-2-4-13(11-12)22-16(26)18(20)6-9-24(10-7-18)14-5-8-21-17(19)23-14/h2-5,8,11H,6-7,9-10,20H2,1H3,(H,22,26)(H2,19,21,23)
InChIKeyIDQFWWKUZNCJCP-UHFFFAOYSA-N
XLogP0.78
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 122189170) is methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccnc(N)n3)CC2)c1.
What is the InChIKey of methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is IDQFWWKUZNCJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-27-15(25)12-3-2-4-13(11-12)22-16(26)18(20)6-9-24(10-7-18)14-5-8-21-17(19)23-14/h2-5,8,11H,6-7,9-10,20H2,1H3,(H,22,26)(H2,19,21,23).
What are the key properties of methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).