[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C18H18F2N4O3 — CID 109310067

IUPAC[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccnc(Nc2ccc(F)c(F)c2)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H18F2N4O3/c19-13-2-1-12(11-14(13)20)22-17-21-6-3-15(23-17)16(25)24-7-4-18(5-8-24)26-9-10-27-18/h1-3,6,11H,4-5,7-10H2,(H,21,22,23)
InChIKeyZSVWONBAKHIFGO-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.48
Rot. Bonds3

About [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 109310067) has the molecular formula C18H18F2N4O3 and a molecular weight of 376.36 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID109310067
Molecular FormulaC18H18F2N4O3
Molecular Weight376.36 g/mol
Exact Mass376.13
IUPAC Name[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccnc(Nc2ccc(F)c(F)c2)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H18F2N4O3/c19-13-2-1-12(11-14(13)20)22-17-21-6-3-15(23-17)16(25)24-7-4-18(5-8-24)26-9-10-27-18/h1-3,6,11H,4-5,7-10H2,(H,21,22,23)
InChIKeyZSVWONBAKHIFGO-UHFFFAOYSA-N
XLogP2.48
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109310030
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109310037
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302672
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310691
1-[4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]phenyl]ethanone
CID 109215644
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate
CID 109215649
[2-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298574
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599486
[5-(4-chloroanilino)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109193844
[6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 20929909
N-(3,4-difluorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950105
6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109098874

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 109310067) is [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1ccnc(Nc2ccc(F)c(F)c2)n1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is ZSVWONBAKHIFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3/c19-13-2-1-12(11-14(13)20)22-17-21-6-3-15(23-17)16(25)24-7-4-18(5-8-24)26-9-10-27-18/h1-3,6,11H,4-5,7-10H2,(H,21,22,23).
What are the key properties of [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 376.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 109310067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).