5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione

C12H19ClN2O2 — CID 748597

IUPAC5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1cc(Cl)c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C12H19ClN2O2/c1-8(2)5-14-7-10(13)11(16)15(12(14)17)6-9(3)4/h7-9H,5-6H2,1-4H3
InChIKeyLXPGEJHKHYXZLM-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.98
Rot. Bonds4

About 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione

5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 748597) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID748597
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1cc(Cl)c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C12H19ClN2O2/c1-8(2)5-14-7-10(13)11(16)15(12(14)17)6-9(3)4/h7-9H,5-6H2,1-4H3
InChIKeyLXPGEJHKHYXZLM-UHFFFAOYSA-N
XLogP1.98
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione (CID 748597) is 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione is CC(C)Cn1cc(Cl)c(=O)n(CC(C)C)c1=O.
What is the InChIKey of 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is LXPGEJHKHYXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-8(2)5-14-7-10(13)11(16)15(12(14)17)6-9(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione?
5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 258.75 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-bis(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 748597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).