3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C18H16BrF2N5O2 — CID 21089094

IUPAC3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(CN)ncc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H16BrF2N5O2/c1-9-14(7-23-15(6-22)24-9)26-10(2)25-17(16(19)18(26)27)28-8-11-3-4-12(20)5-13(11)21/h3-5,7H,6,8,22H2,1-2H3
InChIKeyZDEUNHICDJLERB-UHFFFAOYSA-N
MW452.26 g/mol
LogP2.72
Rot. Bonds5

About 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089094) has the molecular formula C18H16BrF2N5O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089094
Molecular FormulaC18H16BrF2N5O2
Molecular Weight452.26 g/mol
Exact Mass451.05
IUPAC Name3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(CN)ncc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H16BrF2N5O2/c1-9-14(7-23-15(6-22)24-9)26-10(2)25-17(16(19)18(26)27)28-8-11-3-4-12(20)5-13(11)21/h3-5,7H,6,8,22H2,1-2H3
InChIKeyZDEUNHICDJLERB-UHFFFAOYSA-N
XLogP2.72
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089094) is 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(CN)ncc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is ZDEUNHICDJLERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2N5O2/c1-9-14(7-23-15(6-22)24-9)26-10(2)25-17(16(19)18(26)27)28-8-11-3-4-12(20)5-13(11)21/h3-5,7H,6,8,22H2,1-2H3.
What are the key properties of 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 452.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-4-methylpyrimidin-5-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).