1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone

C19H21FN4O3 — CID 109372936

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(Nc2ccc(F)cc2)cc(C(=O)N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C19H21FN4O3/c1-13-21-16(12-17(22-13)23-15-4-2-14(20)3-5-15)18(25)24-8-6-19(7-9-24)26-10-11-27-19/h2-5,12H,6-11H2,1H3,(H,21,22,23)
InChIKeyWDLBKYKCYJJKQO-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.65
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone (PubChem CID 109372936) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone
PubChem CID109372936
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(Nc2ccc(F)cc2)cc(C(=O)N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C19H21FN4O3/c1-13-21-16(12-17(22-13)23-15-4-2-14(20)3-5-15)18(25)24-8-6-19(7-9-24)26-10-11-27-19/h2-5,12H,6-11H2,1H3,(H,21,22,23)
InChIKeyWDLBKYKCYJJKQO-UHFFFAOYSA-N
XLogP2.65
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109372937
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109310030
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone
CID 109372931
6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109098874
[2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109331884
[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365604
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365378
1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367873
[6-(4-tert-butylanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109123607
[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365603
[6-(4-chloroanilino)pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109123612
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-ethylanilino)pyrazin-2-yl]methanone
CID 109285978

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone (CID 109372936) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone is Cc1nc(Nc2ccc(F)cc2)cc(C(=O)N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone?
The InChIKey is WDLBKYKCYJJKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-13-21-16(12-17(22-13)23-15-4-2-14(20)3-5-15)18(25)24-8-6-19(7-9-24)26-10-11-27-19/h2-5,12H,6-11H2,1H3,(H,21,22,23).
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone has a molecular weight of 372.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109372936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).