methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate

C17H18N4O4 — CID 109343652

IUPACmethyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)N2CCOCC2)ncn1
InChIInChI=1S/C17H18N4O4/c1-24-17(23)12-4-2-3-5-13(12)20-15-10-14(18-11-19-15)16(22)21-6-8-25-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,18,19,20)
InChIKeyIIRYIGYZMNUCSK-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109343652) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109343652
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namemethyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)N2CCOCC2)ncn1
InChIInChI=1S/C17H18N4O4/c1-24-17(23)12-4-2-3-5-13(12)20-15-10-14(18-11-19-15)16(22)21-6-8-25-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,18,19,20)
InChIKeyIIRYIGYZMNUCSK-UHFFFAOYSA-N
XLogP1.48
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109342450
methyl 2-[[6-(morpholine-4-carbonyl)-3-pyridinyl]amino]benzoate
CID 109184691
[6-(2-morpholin-4-ylanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341768
[6-(3,5-dimethylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109343605
methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
[6-(4-fluoroanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109343620
methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]amino]benzoate
CID 109174012
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112856472
azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
CID 109355664
methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109356166
methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109346993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate (CID 109343652) is methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C(=O)N2CCOCC2)ncn1.
What is the InChIKey of methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is IIRYIGYZMNUCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-24-17(23)12-4-2-3-5-13(12)20-15-10-14(18-11-19-15)16(22)21-6-8-25-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,18,19,20).
What are the key properties of methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 342.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109343652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).