1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine

C18H20F3N5O2 — CID 142951066

IUPAC1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine
SMILESFC(F)(F)Nc1ccc(Nc2cc(N3CCC4(CC3)OCCO4)ncn2)cc1
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)25-14-3-1-13(2-4-14)24-15-11-16(23-12-22-15)26-7-5-17(6-8-26)27-9-10-28-17/h1-4,11-12,25H,5-10H2,(H,22,23,24)
InChIKeyGQPVTSLRFJZDMX-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.50
Rot. Bonds4

About 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine

1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 142951066) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine
PubChem CID142951066
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine
SMILESFC(F)(F)Nc1ccc(Nc2cc(N3CCC4(CC3)OCCO4)ncn2)cc1
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)25-14-3-1-13(2-4-14)24-15-11-16(23-12-22-15)26-7-5-17(6-8-26)27-9-10-28-17/h1-4,11-12,25H,5-10H2,(H,22,23,24)
InChIKeyGQPVTSLRFJZDMX-UHFFFAOYSA-N
XLogP3.50
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine with MolForge

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Related Compounds

1-(2,6-Difluoro-phenyl)-3-[6-(4-morpholin-4-yl-phenylamino)-pyrimidin-4-yl]-urea
CID 57710419
Propan-2-yl 4-[4-[2-fluoro-4-(propylamino)anilino]pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 66896097
5-fluoro-2-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 67449794
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 68253401
[4-[[[6-(2,5-Difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate
CID 69159903
Tert-butyl [4-[[[6-(3,4-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] carbonate
CID 69160067
Tert-butyl [4-[[[6-(2,4-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] carbonate
CID 69160117
Tert-butyl [4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] carbonate
CID 69161900
Tert-butyl [4-[[[6-(2,3-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] carbonate
CID 69162296
Tert-butyl [4-[[[6-(2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] carbonate
CID 69179377
5-fluoro-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 80811982
5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 123688179

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine (CID 142951066) is 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine is FC(F)(F)Nc1ccc(Nc2cc(N3CCC4(CC3)OCCO4)ncn2)cc1.
What is the InChIKey of 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is GQPVTSLRFJZDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-18(20,21)25-14-3-1-13(2-4-14)24-15-11-16(23-12-22-15)26-7-5-17(6-8-26)27-9-10-28-17/h1-4,11-12,25H,5-10H2,(H,22,23,24).
What are the key properties of 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine?
1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 395.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-4-N-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 142951066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).