4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile

C14H18FN5O — CID 175621214

IUPAC4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile
SMILESCNc1ncc(C#N)c(N2CCC3(CC2)CC(F)CO3)n1
InChIInChI=1S/C14H18FN5O/c1-17-13-18-8-10(7-16)12(19-13)20-4-2-14(3-5-20)6-11(15)9-21-14/h8,11H,2-6,9H2,1H3,(H,17,18,19)
InChIKeyCMXXGBITVSCCID-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.49
Rot. Bonds2

About 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile

4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile (PubChem CID 175621214) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile
PubChem CID175621214
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile
SMILESCNc1ncc(C#N)c(N2CCC3(CC2)CC(F)CO3)n1
InChIInChI=1S/C14H18FN5O/c1-17-13-18-8-10(7-16)12(19-13)20-4-2-14(3-5-20)6-11(15)9-21-14/h8,11H,2-6,9H2,1H3,(H,17,18,19)
InChIKeyCMXXGBITVSCCID-UHFFFAOYSA-N
XLogP1.49
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile (CID 175621214) is 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile is CNc1ncc(C#N)c(N2CCC3(CC2)CC(F)CO3)n1.
What is the InChIKey of 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile?
The InChIKey is CMXXGBITVSCCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-17-13-18-8-10(7-16)12(19-13)20-4-2-14(3-5-20)6-11(15)9-21-14/h8,11H,2-6,9H2,1H3,(H,17,18,19).
What are the key properties of 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile?
4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile has a molecular weight of 291.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 175621214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).