6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one

C14H19ClN2O3 — CID 114581703

IUPAC6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H19ClN2O3/c1-10-16-12(15)8-13(18)17(10)11-2-5-20-14(9-11)3-6-19-7-4-14/h8,11H,2-7,9H2,1H3
InChIKeyQXGKJRKUNAZBIW-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.11
Rot. Bonds1

About 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one

6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one (PubChem CID 114581703) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one
PubChem CID114581703
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H19ClN2O3/c1-10-16-12(15)8-13(18)17(10)11-2-5-20-14(9-11)3-6-19-7-4-14/h8,11H,2-7,9H2,1H3
InChIKeyQXGKJRKUNAZBIW-UHFFFAOYSA-N
XLogP2.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpyrimidin-4-one
CID 113604151
6-Chloro-2-methyl-3-(5-oxaspiro[3.5]nonan-8-yl)pyrimidin-4-one
CID 113604174
6-Chloro-2-methyl-3-(6-oxaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 113604186
6-Chloro-3-(2,6-dioxaspiro[4.5]decan-9-yl)pyrimidin-4-one
CID 113604209
6-Chloro-2-methyl-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114581701
6-Chloro-2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114581795
6-Chloro-3-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582128
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582130
5,6-Dichloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582998
5-Bromo-6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114583424
6-Chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-iodopyrimidin-4-one
CID 114583851
6-Amino-2-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]pyrimidin-4-ol
CID 136232525

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one (CID 114581703) is 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1C1CCOC2(CCOCC2)C1.
What is the InChIKey of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one?
The InChIKey is QXGKJRKUNAZBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10-16-12(15)8-13(18)17(10)11-2-5-20-14(9-11)3-6-19-7-4-14/h8,11H,2-7,9H2,1H3.
What are the key properties of 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one?
6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one has a molecular weight of 298.77 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).