methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate

C17H18ClF2N3O2Si — CID 70497077

IUPACmethyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(F)c2F)nc(N)c1C=C[Si](C)(C)C
InChIInChI=1S/C17H18ClF2N3O2Si/c1-25-17(24)14-10(7-8-26(2,3)4)15(21)23-16(22-14)9-5-6-11(18)13(20)12(9)19/h5-8H,1-4H3,(H2,21,22,23)
InChIKeyMZRANJFBBBWSBG-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.33
Rot. Bonds4

About methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate

methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate (PubChem CID 70497077) has the molecular formula C17H18ClF2N3O2Si and a molecular weight of 397.89 g/mol. Its IUPAC name is methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate
PubChem CID70497077
Molecular FormulaC17H18ClF2N3O2Si
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Namemethyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(F)c2F)nc(N)c1C=C[Si](C)(C)C
InChIInChI=1S/C17H18ClF2N3O2Si/c1-25-17(24)14-10(7-8-26(2,3)4)15(21)23-16(22-14)9-5-6-11(18)13(20)12(9)19/h5-8H,1-4H3,(H2,21,22,23)
InChIKeyMZRANJFBBBWSBG-UHFFFAOYSA-N
XLogP4.33
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-amino-2-(4-chloro-2-fluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate
CID 70497064
methyl 6-amino-2-[4-chloro-3-(difluoromethoxy)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
CID 59432076
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
methyl 4-amino-6-(4-chloro-3-fluorophenyl)-5-fluoro-3-(2-trimethylsilylethenyl)pyridine-2-carboxylate
CID 70497567
methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-(2-trimethylsilylethenyl)pyridine-2-carboxylate
CID 70498124
6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 173053858
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
6-amino-5-chloro-2-(4-chloro-2,3-difluorophenyl)pyrimidine-4-carboxylic acid
CID 67048731
methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
CID 66778876
methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate
CID 66778465
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate
CID 123588478
methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate
CID 123520014

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate (CID 70497077) is methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(F)c2F)nc(N)c1C=C[Si](C)(C)C.
What is the InChIKey of methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate?
The InChIKey is MZRANJFBBBWSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O2Si/c1-25-17(24)14-10(7-8-26(2,3)4)15(21)23-16(22-14)9-5-6-11(18)13(20)12(9)19/h5-8H,1-4H3,(H2,21,22,23).
What are the key properties of methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate?
methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate has a molecular weight of 397.89 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 70497077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).