3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide

C23H22BrF2N3O5 — CID 21088990

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H](O)CO)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C23H22BrF2N3O5/c1-12-3-4-14(21(32)27-9-17(31)10-30)7-19(12)29-13(2)28-22(20(24)23(29)33)34-11-15-5-6-16(25)8-18(15)26/h3-8,17,30-31H,9-11H2,1-2H3,(H,27,32)/t17-/m1/s1
InChIKeyZLWAOUCVQPGPAR-QGZVFWFLSA-N
MW538.35 g/mol
LogP2.55
Rot. Bonds8

About 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide (PubChem CID 21088990) has the molecular formula C23H22BrF2N3O5 and a molecular weight of 538.35 g/mol. Its IUPAC name is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide
PubChem CID21088990
Molecular FormulaC23H22BrF2N3O5
Molecular Weight538.35 g/mol
Exact Mass537.07
IUPAC Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H](O)CO)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C23H22BrF2N3O5/c1-12-3-4-14(21(32)27-9-17(31)10-30)7-19(12)29-13(2)28-22(20(24)23(29)33)34-11-15-5-6-16(25)8-18(15)26/h3-8,17,30-31H,9-11H2,1-2H3,(H,27,32)/t17-/m1/s1
InChIKeyZLWAOUCVQPGPAR-QGZVFWFLSA-N
XLogP2.55
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide?
The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide (CID 21088990) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@@H](O)CO)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide?
The InChIKey is ZLWAOUCVQPGPAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22BrF2N3O5/c1-12-3-4-14(21(32)27-9-17(31)10-30)7-19(12)29-13(2)28-22(20(24)23(29)33)34-11-15-5-6-16(25)8-18(15)26/h3-8,17,30-31H,9-11H2,1-2H3,(H,27,32)/t17-/m1/s1.
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide has a molecular weight of 538.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide is sourced from PubChem (CID 21088990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).