methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate

C24H24FN5O4 — CID 58916837

IUPACmethyl 4-[(1S)-1-[[2-amino-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)nc(N)n2)cc1
InChIInChI=1S/C24H24FN5O4/c1-13-10-15(4-9-18(13)25)12-27-21(31)19-11-20(30-24(26)29-19)22(32)28-14(2)16-5-7-17(8-6-16)23(33)34-3/h4-11,14H,12H2,1-3H3,(H,27,31)(H,28,32)(H2,26,29,30)/t14-/m0/s1
InChIKeyPUIFPWODPIBYPF-AWEZNQCLSA-N
MW465.49 g/mol
LogP2.71
Rot. Bonds7

About methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate (PubChem CID 58916837) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate
PubChem CID58916837
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Namemethyl 4-[(1S)-1-[[2-amino-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)nc(N)n2)cc1
InChIInChI=1S/C24H24FN5O4/c1-13-10-15(4-9-18(13)25)12-27-21(31)19-11-20(30-24(26)29-19)22(32)28-14(2)16-5-7-17(8-6-16)23(33)34-3/h4-11,14H,12H2,1-3H3,(H,27,31)(H,28,32)(H2,26,29,30)/t14-/m0/s1
InChIKeyPUIFPWODPIBYPF-AWEZNQCLSA-N
XLogP2.71
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate (CID 58916837) is methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[2-amino-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)nc(N)n2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is PUIFPWODPIBYPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-13-10-15(4-9-18(13)25)12-27-21(31)19-11-20(30-24(26)29-19)22(32)28-14(2)16-5-7-17(8-6-16)23(33)34-3/h4-11,14H,12H2,1-3H3,(H,27,31)(H,28,32)(H2,26,29,30)/t14-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 465.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 58916837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).