methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate

C20H24N4O4 — CID 112922908

IUPACmethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C20H24N4O4/c1-14-13-17(24-9-7-20(8-10-24)27-11-12-28-20)23-19(21-14)22-16-6-4-3-5-15(16)18(25)26-2/h3-6,13H,7-12H2,1-2H3,(H,21,22,23)
InChIKeyFYOWWUYZIJFFKH-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.66
Rot. Bonds4

About methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate

methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112922908) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112922908
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namemethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C20H24N4O4/c1-14-13-17(24-9-7-20(8-10-24)27-11-12-28-20)23-19(21-14)22-16-6-4-3-5-15(16)18(25)26-2/h3-6,13H,7-12H2,1-2H3,(H,21,22,23)
InChIKeyFYOWWUYZIJFFKH-UHFFFAOYSA-N
XLogP2.66
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
N-(5-chloro-2-methylphenyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-amine
CID 112922883
methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]amino]benzoate
CID 109174012
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-methoxyethyl)-6-methylpyrimidin-2-amine
CID 112911551
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-amine
CID 112922916
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-amine
CID 112922874
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383551
methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109335497
ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112926149
ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
CID 112897560
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
4-methyl-N-(2-methylphenyl)-6-morpholin-4-ylpyrimidin-2-amine
CID 112912131

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112922908) is methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is FYOWWUYZIJFFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-14-13-17(24-9-7-20(8-10-24)27-11-12-28-20)23-19(21-14)22-16-6-4-3-5-15(16)18(25)26-2/h3-6,13H,7-12H2,1-2H3,(H,21,22,23).
What are the key properties of methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 384.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112922908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).