methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate

C16H18N4O3 — CID 112857139

IUPACmethyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N3CCOCC3)ncn2)cc1
InChIInChI=1S/C16H18N4O3/c1-22-16(21)12-2-4-13(5-3-12)19-14-10-15(18-11-17-14)20-6-8-23-9-7-20/h2-5,10-11H,6-9H2,1H3,(H,17,18,19)
InChIKeyFDBXBWHFQYVXLB-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.84
Rot. Bonds4

About methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate

methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate (PubChem CID 112857139) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
PubChem CID112857139
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(N3CCOCC3)ncn2)cc1
InChIInChI=1S/C16H18N4O3/c1-22-16(21)12-2-4-13(5-3-12)19-14-10-15(18-11-17-14)20-6-8-23-9-7-20/h2-5,10-11H,6-9H2,1H3,(H,17,18,19)
InChIKeyFDBXBWHFQYVXLB-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

4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 113192860
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175
5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid
CID 142736991
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
CID 112862728
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113192856
N-(3,5-dichlorophenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857173
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112862340
N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857120

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate (CID 112857139) is methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2cc(N3CCOCC3)ncn2)cc1.
What is the InChIKey of methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate?
The InChIKey is FDBXBWHFQYVXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-22-16(21)12-2-4-13(5-3-12)19-14-10-15(18-11-17-14)20-6-8-23-9-7-20/h2-5,10-11H,6-9H2,1H3,(H,17,18,19).
What are the key properties of methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate?
methyl 4-[(6-morpholin-4-ylpyrimidin-4-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-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 112857139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).