methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate

C19H22N4O4 — CID 112862728

IUPACmethyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(N3CCC4(CC3)OCCO4)ncn2)c1
InChIInChI=1S/C19H22N4O4/c1-25-18(24)14-3-2-4-15(11-14)22-16-12-17(21-13-20-16)23-7-5-19(6-8-23)26-9-10-27-19/h2-4,11-13H,5-10H2,1H3,(H,20,21,22)
InChIKeyJUJDSDKPDVRRHB-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.35
Rot. Bonds4

About methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 112862728) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID112862728
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namemethyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(N3CCC4(CC3)OCCO4)ncn2)c1
InChIInChI=1S/C19H22N4O4/c1-25-18(24)14-3-2-4-15(11-14)22-16-12-17(21-13-20-16)23-7-5-19(6-8-23)26-9-10-27-19/h2-4,11-13H,5-10H2,1H3,(H,20,21,22)
InChIKeyJUJDSDKPDVRRHB-UHFFFAOYSA-N
XLogP2.35
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N-(3-bromophenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
CID 112862737
methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]amino]benzoate
CID 112956656
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonyl]amino]benzoate
CID 109160015
methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112857139
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]amino]benzoate
CID 109003312
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858514
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864653
3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193085

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate (CID 112862728) is methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(N3CCC4(CC3)OCCO4)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is JUJDSDKPDVRRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-25-18(24)14-3-2-4-15(11-14)22-16-12-17(21-13-20-16)23-7-5-19(6-8-23)26-9-10-27-19/h2-4,11-13H,5-10H2,1H3,(H,20,21,22).
What are the key properties of methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112862728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).