methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate

C12H8BrF2N3O2 — CID 107541127

IUPACmethyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(F)c(F)c2Br)nc1N
InChIInChI=1S/C12H8BrF2N3O2/c1-20-12(19)6-4-17-11(18-10(6)16)5-2-3-7(14)9(15)8(5)13/h2-4H,1H3,(H2,16,17,18)
InChIKeyAHAIXBHVQDUJAI-UHFFFAOYSA-N
MW344.12 g/mol
LogP2.55
Rot. Bonds2

About methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate

methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate (PubChem CID 107541127) has the molecular formula C12H8BrF2N3O2 and a molecular weight of 344.12 g/mol. Its IUPAC name is methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate
PubChem CID107541127
Molecular FormulaC12H8BrF2N3O2
Molecular Weight344.12 g/mol
Exact Mass342.98
IUPAC Namemethyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(F)c(F)c2Br)nc1N
InChIInChI=1S/C12H8BrF2N3O2/c1-20-12(19)6-4-17-11(18-10(6)16)5-2-3-7(14)9(15)8(5)13/h2-4H,1H3,(H2,16,17,18)
InChIKeyAHAIXBHVQDUJAI-UHFFFAOYSA-N
XLogP2.55
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.12
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
CID 116865037
5-bromo-2-(2-bromo-3,4-difluorophenyl)pyrimidin-4-amine
CID 107539770
methyl 4-amino-2-(2-methoxyphenyl)pyrimidine-5-carboxylate
CID 116646649
methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
CID 116646647
1-[2-(2-bromo-3,4-difluorophenyl)-4-methylpyrimidin-5-yl]ethanol
CID 107540932
methyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646751
ethyl 4-amino-2-(2-methoxy-4-methylphenyl)pyrimidine-5-carboxylate
CID 106793658
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 4,8-dibromo-5-fluoroquinoline-3-carboxylate
CID 107627760
ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate
CID 116646931
2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carbaldehyde
CID 107540897
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate (CID 107541127) is methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(-c2ccc(F)c(F)c2Br)nc1N.
What is the InChIKey of methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate?
The InChIKey is AHAIXBHVQDUJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N3O2/c1-20-12(19)6-4-17-11(18-10(6)16)5-2-3-7(14)9(15)8(5)13/h2-4H,1H3,(H2,16,17,18).
What are the key properties of methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate?
methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate has a molecular weight of 344.12 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 107541127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).