ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate

C20H24N4O4 — CID 112897560

IUPACethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C20H24N4O4/c1-2-26-18(25)15-5-3-4-6-16(15)22-17-7-10-21-19(23-17)24-11-8-20(9-12-24)27-13-14-28-20/h3-7,10H,2,8-9,11-14H2,1H3,(H,21,22,23)
InChIKeyYQSNCFOJQXDXNT-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 112897560) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID112897560
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nameethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C20H24N4O4/c1-2-26-18(25)15-5-3-4-6-16(15)22-17-7-10-21-19(23-17)24-11-8-20(9-12-24)27-13-14-28-20/h3-7,10H,2,8-9,11-14H2,1H3,(H,21,22,23)
InChIKeyYQSNCFOJQXDXNT-UHFFFAOYSA-N
XLogP2.74
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 698340
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112897507
methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]amino]benzoate
CID 109174012
ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 44899506
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112914805
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
methyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112922908
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate (CID 112897560) is ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccnc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is YQSNCFOJQXDXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-2-26-18(25)15-5-3-4-6-16(15)22-17-7-10-21-19(23-17)24-11-8-20(9-12-24)27-13-14-28-20/h3-7,10H,2,8-9,11-14H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 384.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112897560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).