6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione

C13H21ClN2O2 — CID 113404633

IUPAC6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione
SMILESCc1c(Cl)[nH]c(=O)n(C(C)CCCC(C)C)c1=O
InChIInChI=1S/C13H21ClN2O2/c1-8(2)6-5-7-9(3)16-12(17)10(4)11(14)15-13(16)18/h8-9H,5-7H2,1-4H3,(H,15,18)
InChIKeyFOFGVGWTSYFUSE-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.89
Rot. Bonds5

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

6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione (PubChem CID 113404633) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione
PubChem CID113404633
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione
SMILESCc1c(Cl)[nH]c(=O)n(C(C)CCCC(C)C)c1=O
InChIInChI=1S/C13H21ClN2O2/c1-8(2)6-5-7-9(3)16-12(17)10(4)11(14)15-13(16)18/h8-9H,5-7H2,1-4H3,(H,15,18)
InChIKeyFOFGVGWTSYFUSE-UHFFFAOYSA-N
XLogP2.89
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.89
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-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione (CID 113404633) is 6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione is Cc1c(Cl)[nH]c(=O)n(C(C)CCCC(C)C)c1=O.
What is the InChIKey of 6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is FOFGVGWTSYFUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-8(2)6-5-7-9(3)16-12(17)10(4)11(14)15-13(16)18/h8-9H,5-7H2,1-4H3,(H,15,18).
What are the key properties of 6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione?
6-chloro-5-methyl-3-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 272.78 g/mol, XLogP of 2.89, 5 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-(6-methylheptan-2-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 113404633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).