5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one

C14H21BrN2O3 — CID 136964103

IUPAC5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(CC(C)C)c(Br)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C14H21BrN2O3/c1-9(2)8-10-11(15)12(18)17-13(16-10)14(19-3)4-6-20-7-5-14/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeySMNAUEFVLKCPSX-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.38
Rot. Bonds4

About 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one

5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one (PubChem CID 136964103) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
PubChem CID136964103
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(CC(C)C)c(Br)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C14H21BrN2O3/c1-9(2)8-10-11(15)12(18)17-13(16-10)14(19-3)4-6-20-7-5-14/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeySMNAUEFVLKCPSX-UHFFFAOYSA-N
XLogP2.38
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one (CID 136964103) is 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one is COC1(c2nc(CC(C)C)c(Br)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one?
The InChIKey is SMNAUEFVLKCPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-9(2)8-10-11(15)12(18)17-13(16-10)14(19-3)4-6-20-7-5-14/h9H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one?
5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one has a molecular weight of 345.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136964103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).