N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine

C18H13BrF3N3O — CID 141404918

IUPACN-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
SMILESCOCc1cc(Br)cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)c1
InChIInChI=1S/C18H13BrF3N3O/c1-26-9-10-4-11(19)6-13(5-10)24-18-23-8-16(22)17(25-18)14-3-2-12(20)7-15(14)21/h2-8H,9H2,1H3,(H,23,24,25)
InChIKeyQPBPMRKXMXTPHY-UHFFFAOYSA-N
MW424.22 g/mol
LogP5.21
Rot. Bonds5

About N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine

N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine (PubChem CID 141404918) has the molecular formula C18H13BrF3N3O and a molecular weight of 424.22 g/mol. Its IUPAC name is N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
PubChem CID141404918
Molecular FormulaC18H13BrF3N3O
Molecular Weight424.22 g/mol
Exact Mass423.02
IUPAC NameN-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
SMILESCOCc1cc(Br)cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)c1
InChIInChI=1S/C18H13BrF3N3O/c1-26-9-10-4-11(19)6-13(5-10)24-18-23-8-16(22)17(25-18)14-3-2-12(20)7-15(14)21/h2-8H,9H2,1H3,(H,23,24,25)
InChIKeyQPBPMRKXMXTPHY-UHFFFAOYSA-N
XLogP5.21
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16739949
N-(2-Benzyloxy-5-trifluoromethylpyrimidine-4-yl)aniline
CID 122206380
N-(4-fluorophenyl)-2-phenylmethoxy-5-(trifluoromethyl)pyrimidin-4-amine
CID 141709944
2-[(3-Aminophenyl)methoxy]-5-fluoropyrimidin-4-amine
CID 57818917
2-[(3-Bromo-4-fluorophenyl)methoxy]-5-fluoro-4-methylpyrimidine
CID 57818951
1-(4-Bromophenyl)-2-(5-fluoro-2-phenylmethoxypyrimidin-4-yl)hydrazine
CID 59160649
6-[5-bromo-2-(methoxymethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 59788225
N-[3-bromo-5-(methoxymethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67429779
1-[2-[(3-Aminophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3-(2-fluorophenyl)urea
CID 89165328
N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
CID 89175551
N-(4-fluorophenyl)-4-[(3Z)-4-imino-3-[methoxy(phenyl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
CID 89175553
4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]-N-phenylpyrimidin-2-amine
CID 89175581

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine (CID 141404918) is N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine is COCc1cc(Br)cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)c1.
What is the InChIKey of N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The InChIKey is QPBPMRKXMXTPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O/c1-26-9-10-4-11(19)6-13(5-10)24-18-23-8-16(22)17(25-18)14-3-2-12(20)7-15(14)21/h2-8H,9H2,1H3,(H,23,24,25).
What are the key properties of N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine has a molecular weight of 424.22 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(methoxymethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 141404918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).