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

C19H20F2N4O3 — CID 109331884

IUPAC[2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCCO3)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C19H20F2N4O3/c1-12-10-16(17(26)25-6-4-19(5-7-25)27-8-9-28-19)24-18(22-12)23-15-3-2-13(20)11-14(15)21/h2-3,10-11H,4-9H2,1H3,(H,22,23,24)
InChIKeyKPCQLUPMJZBCLJ-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.79
Rot. Bonds3

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

[2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 109331884) has the molecular formula C19H20F2N4O3 and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID109331884
Molecular FormulaC19H20F2N4O3
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name[2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCCO3)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C19H20F2N4O3/c1-12-10-16(17(26)25-6-4-19(5-7-25)27-8-9-28-19)24-18(22-12)23-15-3-2-13(20)11-14(15)21/h2-3,10-11H,4-9H2,1H3,(H,22,23,24)
InChIKeyKPCQLUPMJZBCLJ-UHFFFAOYSA-N
XLogP2.79
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone
CID 109372936
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109327801
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109329875
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-fluoro-2-methylphenyl)methanone
CID 38377681
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109310030
[2-(4-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321835
[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
6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109098874
2-(2,4-difluoroanilino)-6-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109336625
[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110676188
2-(2,4-difluoroanilino)-N-(3-methoxypropyl)-6-methylpyrimidine-4-carboxamide
CID 109324175
[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321909

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 109331884) is [2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1cc(C(=O)N2CCC3(CC2)OCCO3)nc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of [2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is KPCQLUPMJZBCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3/c1-12-10-16(17(26)25-6-4-19(5-7-25)27-8-9-28-19)24-18(22-12)23-15-3-2-13(20)11-14(15)21/h2-3,10-11H,4-9H2,1H3,(H,22,23,24).
What are the key properties of [2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 390.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 109331884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).