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

C25H26FN5O4 — CID 58916762

IUPACmethyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N)n2)cc1C
InChIInChI=1S/C25H26FN5O4/c1-13-10-17(6-7-18(13)24(34)35-4)15(3)29-23(33)21-11-20(30-25(27)31-21)22(32)28-12-16-5-8-19(26)14(2)9-16/h5-11,15H,12H2,1-4H3,(H,28,32)(H,29,33)(H2,27,30,31)/t15-/m0/s1
InChIKeyRIHSSJIGQIDMHX-HNNXBMFYSA-N
MW479.51 g/mol
LogP3.02
Rot. Bonds7

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

methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate (PubChem CID 58916762) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
PubChem CID58916762
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Namemethyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N)n2)cc1C
InChIInChI=1S/C25H26FN5O4/c1-13-10-17(6-7-18(13)24(34)35-4)15(3)29-23(33)21-11-20(30-25(27)31-21)22(32)28-12-16-5-8-19(26)14(2)9-16/h5-11,15H,12H2,1-4H3,(H,28,32)(H,29,33)(H2,27,30,31)/t15-/m0/s1
InChIKeyRIHSSJIGQIDMHX-HNNXBMFYSA-N
XLogP3.02
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-2-methylbenzoate?
The IUPAC name of methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate (CID 58916762) is methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N)n2)cc1C.
What is the InChIKey of methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate?
The InChIKey is RIHSSJIGQIDMHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-13-10-17(6-7-18(13)24(34)35-4)15(3)29-23(33)21-11-20(30-25(27)31-21)22(32)28-12-16-5-8-19(26)14(2)9-16/h5-11,15H,12H2,1-4H3,(H,28,32)(H,29,33)(H2,27,30,31)/t15-/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]-2-methylbenzoate?
methyl 4-[(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate has a molecular weight of 479.51 g/mol, XLogP of 3.02, 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]-2-methylbenzoate is sourced from PubChem (CID 58916762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).