5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione

C24H24BrF2N3O2 — CID 59991024

IUPAC5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
SMILESC=C(CBr)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NC)c2ccccc2)c1=O
InChIInChI=1S/C24H24BrF2N3O2/c1-15(12-25)22-16(2)29(13-18-19(26)10-7-11-20(18)27)24(32)30(23(22)31)14-21(28-3)17-8-5-4-6-9-17/h4-11,21,28H,1,12-14H2,2-3H3/t21-/m0/s1
InChIKeyUJYXHNFZYJALFF-NRFANRHFSA-N
MW504.38 g/mol
LogP4.01
Rot. Bonds8

About 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione

5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione (PubChem CID 59991024) has the molecular formula C24H24BrF2N3O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
PubChem CID59991024
Molecular FormulaC24H24BrF2N3O2
Molecular Weight504.38 g/mol
Exact Mass503.10
IUPAC Name5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione
SMILESC=C(CBr)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NC)c2ccccc2)c1=O
InChIInChI=1S/C24H24BrF2N3O2/c1-15(12-25)22-16(2)29(13-18-19(26)10-7-11-20(18)27)24(32)30(23(22)31)14-21(28-3)17-8-5-4-6-9-17/h4-11,21,28H,1,12-14H2,2-3H3/t21-/m0/s1
InChIKeyUJYXHNFZYJALFF-NRFANRHFSA-N
XLogP4.01
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione (CID 59991024) is 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione is C=C(CBr)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](NC)c2ccccc2)c1=O.
What is the InChIKey of 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
The InChIKey is UJYXHNFZYJALFF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24BrF2N3O2/c1-15(12-25)22-16(2)29(13-18-19(26)10-7-11-20(18)27)24(32)30(23(22)31)14-21(28-3)17-8-5-4-6-9-17/h4-11,21,28H,1,12-14H2,2-3H3/t21-/m0/s1.
What are the key properties of 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione?
5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione has a molecular weight of 504.38 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromoprop-1-en-2-yl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 59991024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).