methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate

C21H20N4O4 — CID 59379827

IUPACmethyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Nc2ccnc(N3CCOCC3)n2)c2ccccc12
InChIInChI=1S/C21H20N4O4/c1-28-20(27)19(26)16-6-7-17(15-5-3-2-4-14(15)16)23-18-8-9-22-21(24-18)25-10-12-29-13-11-25/h2-9H,10-13H2,1H3,(H,22,23,24)
InChIKeyWXPQRFPFIVGLBX-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.57
Rot. Bonds5

About methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate

methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate (PubChem CID 59379827) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate
PubChem CID59379827
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Nc2ccnc(N3CCOCC3)n2)c2ccccc12
InChIInChI=1S/C21H20N4O4/c1-28-20(27)19(26)16-6-7-17(15-5-3-2-4-14(15)16)23-18-8-9-22-21(24-18)25-10-12-29-13-11-25/h2-9H,10-13H2,1H3,(H,22,23,24)
InChIKeyWXPQRFPFIVGLBX-UHFFFAOYSA-N
XLogP2.57
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid
CID 123291944
2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 698340
2-morpholin-4-yl-N-(2-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 112886633
methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112886627
2-morpholin-4-yl-N-(2-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112886621
2-(3-amino-5-tert-butyl-2-hydroxyanilino)-1-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]naphthalen-1-yl]prop-2-en-1-one
CID 89263668
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523
ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
CID 112897560
[2-(2-morpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 68760220
[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 134799674
N-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]naphthalene-1-carboxamide
CID 91967362
N-benzyl-2-morpholin-4-ylpyrimidin-4-amine
CID 46891015

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate (CID 59379827) is methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate is COC(=O)C(=O)c1ccc(Nc2ccnc(N3CCOCC3)n2)c2ccccc12.
What is the InChIKey of methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate?
The InChIKey is WXPQRFPFIVGLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-28-20(27)19(26)16-6-7-17(15-5-3-2-4-14(15)16)23-18-8-9-22-21(24-18)25-10-12-29-13-11-25/h2-9H,10-13H2,1H3,(H,22,23,24).
What are the key properties of methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate?
methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate has a molecular weight of 392.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetate is sourced from PubChem (CID 59379827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).