methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate

C16H18N4O3 — CID 112886492

IUPACmethyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C16H18N4O3/c1-22-15(21)12-2-4-13(5-3-12)18-16-17-7-6-14(19-16)20-8-10-23-11-9-20/h2-7H,8-11H2,1H3,(H,17,18,19)
InChIKeyZIGGRGKYLUUYIC-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.84
Rot. Bonds4

About methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate

methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 112886492) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
PubChem CID112886492
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C16H18N4O3/c1-22-15(21)12-2-4-13(5-3-12)18-16-17-7-6-14(19-16)20-8-10-23-11-9-20/h2-7H,8-11H2,1H3,(H,17,18,19)
InChIKeyZIGGRGKYLUUYIC-UHFFFAOYSA-N
XLogP1.84
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112857139
4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 58891146
4-N,4-N-diethyl-1-N-(4-morpholin-4-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112886496
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
N-[4-(3-chloropropoxy)phenyl]-4-morpholin-4-ylpyrimidin-2-amine
CID 142745789
N-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 112886522
methyl 4-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109252166
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963
methyl 4-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109300468
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
1-[4-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112888321

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate (CID 112886492) is methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate is COC(=O)c1ccc(Nc2nccc(N3CCOCC3)n2)cc1.
What is the InChIKey of methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate?
The InChIKey is ZIGGRGKYLUUYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-22-15(21)12-2-4-13(5-3-12)18-16-17-7-6-14(19-16)20-8-10-23-11-9-20/h2-7H,8-11H2,1H3,(H,17,18,19).
What are the key properties of methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate?
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate has a molecular weight of 314.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 112886492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).