6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione

C13H21ClN2O2 — CID 102909050

IUPAC6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione
SMILESCc1c(Cl)[nH]c(=O)n(CC(C(C)C)C(C)C)c1=O
InChIInChI=1S/C13H21ClN2O2/c1-7(2)10(8(3)4)6-16-12(17)9(5)11(14)15-13(16)18/h7-8,10H,6H2,1-5H3,(H,15,18)
InChIKeyPGMQLQIJDGDHKO-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.43
Rot. Bonds4

About 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione

6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione (PubChem CID 102909050) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione
PubChem CID102909050
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione
SMILESCc1c(Cl)[nH]c(=O)n(CC(C(C)C)C(C)C)c1=O
InChIInChI=1S/C13H21ClN2O2/c1-7(2)10(8(3)4)6-16-12(17)9(5)11(14)15-13(16)18/h7-8,10H,6H2,1-5H3,(H,15,18)
InChIKeyPGMQLQIJDGDHKO-UHFFFAOYSA-N
XLogP2.43
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione (CID 102909050) is 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione is Cc1c(Cl)[nH]c(=O)n(CC(C(C)C)C(C)C)c1=O.
What is the InChIKey of 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is PGMQLQIJDGDHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-7(2)10(8(3)4)6-16-12(17)9(5)11(14)15-13(16)18/h7-8,10H,6H2,1-5H3,(H,15,18).
What are the key properties of 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione?
6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 272.78 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 102909050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).