methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate

C15H12ClF2N3O3 — CID 59432106

IUPACmethyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
SMILESC=C(F)c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C15H12ClF2N3O3/c1-6(17)9-11(15(22)24-3)20-14(21-13(9)19)7-4-5-8(16)12(23-2)10(7)18/h4-5H,1H2,2-3H3,(H2,19,20,21)
InChIKeyHPRHETMMCRFTCT-UHFFFAOYSA-N
MW355.73 g/mol
LogP3.25
Rot. Bonds4

About methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate

methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate (PubChem CID 59432106) has the molecular formula C15H12ClF2N3O3 and a molecular weight of 355.73 g/mol. Its IUPAC name is methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
PubChem CID59432106
Molecular FormulaC15H12ClF2N3O3
Molecular Weight355.73 g/mol
Exact Mass355.05
IUPAC Namemethyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
SMILESC=C(F)c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C15H12ClF2N3O3/c1-6(17)9-11(15(22)24-3)20-14(21-13(9)19)7-4-5-8(16)12(23-2)10(7)18/h4-5H,1H2,2-3H3,(H2,19,20,21)
InChIKeyHPRHETMMCRFTCT-UHFFFAOYSA-N
XLogP3.25
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.73
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate (CID 59432106) is methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate is C=C(F)c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate?
The InChIKey is HPRHETMMCRFTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O3/c1-6(17)9-11(15(22)24-3)20-14(21-13(9)19)7-4-5-8(16)12(23-2)10(7)18/h4-5H,1H2,2-3H3,(H2,19,20,21).
What are the key properties of methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate?
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate has a molecular weight of 355.73 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 59432106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).