5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one

C14H19IN2O2 — CID 102899735

IUPAC5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H19IN2O2/c1-10-16-8-12(15)13(18)17(10)9-11-4-7-14(19-11)5-2-3-6-14/h8,11H,2-7,9H2,1H3
InChIKeyJXIKEARDDKBQEN-UHFFFAOYSA-N
MW374.22 g/mol
LogP2.65
Rot. Bonds2

About 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one

5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one (PubChem CID 102899735) has the molecular formula C14H19IN2O2 and a molecular weight of 374.22 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
PubChem CID102899735
Molecular FormulaC14H19IN2O2
Molecular Weight374.22 g/mol
Exact Mass374.05
IUPAC Name5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H19IN2O2/c1-10-16-8-12(15)13(18)17(10)9-11-4-7-14(19-11)5-2-3-6-14/h8,11H,2-7,9H2,1H3
InChIKeyJXIKEARDDKBQEN-UHFFFAOYSA-N
XLogP2.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
CID 66342259
5-amino-1-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidine-2,4-dione
CID 102897966
3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340070
3-[[(2R)-1-oxaspiro[4.5]decan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 164636026
5-amino-4-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyridin-2-one
CID 102897974
5-iodo-2-methyl-3-(2-morpholin-4-ylethyl)pyrimidin-4-one
CID 66341372
6-chloro-2-ethyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one
CID 102899759
5-iodo-2-methyl-3-[2-(propan-2-ylamino)ethyl]pyrimidin-4-one
CID 66340708
1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
CID 102900151
2-[1-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperidin-4-yl]-1,3-oxazole
CID 164637616
3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898704
2-ethyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazole
CID 102846459

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one (CID 102899735) is 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one is Cc1ncc(I)c(=O)n1CC1CCC2(CCCC2)O1.
What is the InChIKey of 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
The InChIKey is JXIKEARDDKBQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O2/c1-10-16-8-12(15)13(18)17(10)9-11-4-7-14(19-11)5-2-3-6-14/h8,11H,2-7,9H2,1H3.
What are the key properties of 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one?
5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one has a molecular weight of 374.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 102899735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).