5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione

C14H21BrN2O2 — CID 154241564

IUPAC5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CCC(Cn2c(=O)[nH]cc(Br)c2=O)CC1
InChIInChI=1S/C14H21BrN2O2/c1-9(2)11-5-3-10(4-6-11)8-17-13(18)12(15)7-16-14(17)19/h7,9-11H,3-6,8H2,1-2H3,(H,16,19)
InChIKeyKDIYOGUMKIJBHZ-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.76
Rot. Bonds3

About 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione

5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 154241564) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID154241564
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CCC(Cn2c(=O)[nH]cc(Br)c2=O)CC1
InChIInChI=1S/C14H21BrN2O2/c1-9(2)11-5-3-10(4-6-11)8-17-13(18)12(15)7-16-14(17)19/h7,9-11H,3-6,8H2,1-2H3,(H,16,19)
InChIKeyKDIYOGUMKIJBHZ-UHFFFAOYSA-N
XLogP2.76
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione (CID 154241564) is 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione is CC(C)C1CCC(Cn2c(=O)[nH]cc(Br)c2=O)CC1.
What is the InChIKey of 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is KDIYOGUMKIJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-9(2)11-5-3-10(4-6-11)8-17-13(18)12(15)7-16-14(17)19/h7,9-11H,3-6,8H2,1-2H3,(H,16,19).
What are the key properties of 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione?
5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 329.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-propan-2-ylcyclohexyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 154241564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).