ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate

C28H25FN6O4 — CID 68643356

IUPACethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C28H25FN6O4/c1-3-38-28(36)21-16-31-27(32-26(21)30-15-18-8-10-20(37-2)11-9-18)24-14-25(23-12-13-39-34-23)35(33-24)17-19-6-4-5-7-22(19)29/h4-14,16H,3,15,17H2,1-2H3,(H,30,31,32)
InChIKeyLARIWFDLANBBQB-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.98
Rot. Bonds10

About ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate

ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate (PubChem CID 68643356) has the molecular formula C28H25FN6O4 and a molecular weight of 528.54 g/mol. Its IUPAC name is ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
PubChem CID68643356
Molecular FormulaC28H25FN6O4
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Nameethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C28H25FN6O4/c1-3-38-28(36)21-16-31-27(32-26(21)30-15-18-8-10-20(37-2)11-9-18)24-14-25(23-12-13-39-34-23)35(33-24)17-19-6-4-5-7-22(19)29/h4-14,16H,3,15,17H2,1-2H3,(H,30,31,32)
InChIKeyLARIWFDLANBBQB-UHFFFAOYSA-N
XLogP4.98
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 68643354
ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate
CID 175206679
diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate
CID 90425434
ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate
CID 166725696
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;toluene
CID 144707685
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine
CID 129169681
2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
CID 90446178
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide
CID 68642150
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;2-methylpropane
CID 144707756
butane;2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethanol
CID 145046999
ethyl 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxymethyl]cyclopropane-1-carboxylate
CID 118965743
5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol
CID 166725731

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate (CID 68643356) is ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1NCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is LARIWFDLANBBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O4/c1-3-38-28(36)21-16-31-27(32-26(21)30-15-18-8-10-20(37-2)11-9-18)24-14-25(23-12-13-39-34-23)35(33-24)17-19-6-4-5-7-22(19)29/h4-14,16H,3,15,17H2,1-2H3,(H,30,31,32).
What are the key properties of ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate?
ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 528.54 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 68643356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).