3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide

C25H25BrF2N4O5 — CID 23725362

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C25H25BrF2N4O5/c1-13-5-6-15(22(34)29-11-20(33)24(35)31(3)4)9-19(13)32-14(2)30-23(21(26)25(32)36)37-12-16-7-8-17(27)10-18(16)28/h5-10,20,33H,11-12H2,1-4H3,(H,29,34)/t20-/m0/s1
InChIKeyCZRGUQNHECBCJD-FQEVSTJZSA-N
MW579.40 g/mol
LogP2.65
Rot. Bonds8

About 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide (PubChem CID 23725362) has the molecular formula C25H25BrF2N4O5 and a molecular weight of 579.40 g/mol. Its IUPAC name is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide
PubChem CID23725362
Molecular FormulaC25H25BrF2N4O5
Molecular Weight579.40 g/mol
Exact Mass578.10
IUPAC Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C25H25BrF2N4O5/c1-13-5-6-15(22(34)29-11-20(33)24(35)31(3)4)9-19(13)32-14(2)30-23(21(26)25(32)36)37-12-16-7-8-17(27)10-18(16)28/h5-10,20,33H,11-12H2,1-4H3,(H,29,34)/t20-/m0/s1
InChIKeyCZRGUQNHECBCJD-FQEVSTJZSA-N
XLogP2.65
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide?
The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide (CID 23725362) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@H](O)C(=O)N(C)C)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-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide?
The InChIKey is CZRGUQNHECBCJD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25BrF2N4O5/c1-13-5-6-15(22(34)29-11-20(33)24(35)31(3)4)9-19(13)32-14(2)30-23(21(26)25(32)36)37-12-16-7-8-17(27)10-18(16)28/h5-10,20,33H,11-12H2,1-4H3,(H,29,34)/t20-/m0/s1.
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide has a molecular weight of 579.40 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 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-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide is sourced from PubChem (CID 23725362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).