benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

C26H21ClFN3O4 — CID 67496252

IUPACbenzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESC=Cc1c(NCc2ccco2)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C26H21ClFN3O4/c1-3-18-22(26(32)35-15-16-8-5-4-6-9-16)30-25(19-11-12-20(27)23(33-2)21(19)28)31-24(18)29-14-17-10-7-13-34-17/h3-13H,1,14-15H2,2H3,(H,29,30,31)
InChIKeyOSLNMVIPELVIGA-UHFFFAOYSA-N
MW493.92 g/mol
LogP6.15
Rot. Bonds9

About benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (PubChem CID 67496252) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
PubChem CID67496252
Molecular FormulaC26H21ClFN3O4
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC Namebenzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESC=Cc1c(NCc2ccco2)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C26H21ClFN3O4/c1-3-18-22(26(32)35-15-16-8-5-4-6-9-16)30-25(19-11-12-20(27)23(33-2)21(19)28)31-24(18)29-14-17-10-7-13-34-17/h3-13H,1,14-15H2,2H3,(H,29,30,31)
InChIKeyOSLNMVIPELVIGA-UHFFFAOYSA-N
XLogP6.15
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The IUPAC name of benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (CID 67496252) is benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is C=Cc1c(NCc2ccco2)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The InChIKey is OSLNMVIPELVIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c1-3-18-22(26(32)35-15-16-8-5-4-6-9-16)30-25(19-11-12-20(27)23(33-2)21(19)28)31-24(18)29-14-17-10-7-13-34-17/h3-13H,1,14-15H2,2H3,(H,29,30,31).
What are the key properties of benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate has a molecular weight of 493.92 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 67496252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).