1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione

C9H13ClN2O2 — CID 170533596

IUPAC1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione
SMILESCCC(C)Cn1c(=O)ccn(Cl)c1=O
InChIInChI=1S/C9H13ClN2O2/c1-3-7(2)6-11-8(13)4-5-12(10)9(11)14/h4-5,7H,3,6H2,1-2H3
InChIKeyNYPRTESVFKEFII-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.06
Rot. Bonds3

About 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione

1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione (PubChem CID 170533596) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione
PubChem CID170533596
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione
SMILESCCC(C)Cn1c(=O)ccn(Cl)c1=O
InChIInChI=1S/C9H13ClN2O2/c1-3-7(2)6-11-8(13)4-5-12(10)9(11)14/h4-5,7H,3,6H2,1-2H3
InChIKeyNYPRTESVFKEFII-UHFFFAOYSA-N
XLogP1.06
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxy-2-methylpropyl)-1-methylpyrimidine-2,4-dione
CID 115870960
3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione
CID 170533529
4-hydroxy-6-methyl-1-(2-methylbutyl)pyridin-2-one
CID 102551192
1-(2-methylbutyl)-3-propylimidazol-2-one
CID 116624704
1-ethyl-3-[2-(3-methylbutan-2-ylamino)ethyl]pyrimidine-2,4-dione
CID 55239196
3-(2-ethylhexyl)-1-methylpyrimidine-2,4-dione
CID 63812378
5-iodo-1-methyl-3-[(2R)-2-methylbutyl]pyrimidine-2,4-dione
CID 99781864
3-(2-aminoethyl)-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 106934083
3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione
CID 170533491
5-bromo-1-(2-methylbutyl)pyridin-2-one
CID 66311037
3-(3-aminopropyl)-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 106933852
4-methyl-1-(2-methylbutyl)pyrimidin-2-one
CID 130485301

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione?
The IUPAC name of 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione (CID 170533596) is 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione is CCC(C)Cn1c(=O)ccn(Cl)c1=O.
What is the InChIKey of 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione?
The InChIKey is NYPRTESVFKEFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-7(2)6-11-8(13)4-5-12(10)9(11)14/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione?
1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione has a molecular weight of 216.67 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170533596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).