5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one

C10H12BrClN2O2 — CID 114583366

IUPAC5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CC1CCOCC1
InChIInChI=1S/C10H12BrClN2O2/c11-8-9(12)13-6-14(10(8)15)5-7-1-3-16-4-2-7/h6-7H,1-5H2
InChIKeyPPIFOJZDJKDGMJ-UHFFFAOYSA-N
MW307.58 g/mol
LogP2.09
Rot. Bonds2

About 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one

5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one (PubChem CID 114583366) has the molecular formula C10H12BrClN2O2 and a molecular weight of 307.58 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one
PubChem CID114583366
Molecular FormulaC10H12BrClN2O2
Molecular Weight307.58 g/mol
Exact Mass305.98
IUPAC Name5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CC1CCOCC1
InChIInChI=1S/C10H12BrClN2O2/c11-8-9(12)13-6-14(10(8)15)5-7-1-3-16-4-2-7/h6-7H,1-5H2
InChIKeyPPIFOJZDJKDGMJ-UHFFFAOYSA-N
XLogP2.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.58
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one (CID 114583366) is 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CC1CCOCC1.
What is the InChIKey of 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one?
The InChIKey is PPIFOJZDJKDGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2O2/c11-8-9(12)13-6-14(10(8)15)5-7-1-3-16-4-2-7/h6-7H,1-5H2.
What are the key properties of 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one has a molecular weight of 307.58 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(oxan-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 114583366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).