methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate

C24H23FN4O4 — CID 58916763

IUPACmethyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1
InChIInChI=1S/C24H23FN4O4/c1-14-10-16(4-9-19(14)25)12-26-22(30)20-11-21(28-13-27-20)23(31)29-15(2)17-5-7-18(8-6-17)24(32)33-3/h4-11,13,15H,12H2,1-3H3,(H,26,30)(H,29,31)/t15-/m0/s1
InChIKeyCFRLDIXMLOXLLQ-HNNXBMFYSA-N
MW450.47 g/mol
LogP3.13
Rot. Bonds7

About methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate (PubChem CID 58916763) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate
PubChem CID58916763
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Namemethyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1
InChIInChI=1S/C24H23FN4O4/c1-14-10-16(4-9-19(14)25)12-26-22(30)20-11-21(28-13-27-20)23(31)29-15(2)17-5-7-18(8-6-17)24(32)33-3/h4-11,13,15H,12H2,1-3H3,(H,26,30)(H,29,31)/t15-/m0/s1
InChIKeyCFRLDIXMLOXLLQ-HNNXBMFYSA-N
XLogP3.13
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate (CID 58916763) is methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is CFRLDIXMLOXLLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-14-10-16(4-9-19(14)25)12-26-22(30)20-11-21(28-13-27-20)23(31)29-15(2)17-5-7-18(8-6-17)24(32)33-3/h4-11,13,15H,12H2,1-3H3,(H,26,30)(H,29,31)/t15-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 450.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 58916763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).