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

C25H25FN4O4 — CID 58916897

IUPACmethyl 4-[(1S)-1-[[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)ncn2)cc1C
InChIInChI=1S/C25H25FN4O4/c1-14-10-18(6-7-19(14)25(33)34-4)16(3)30-24(32)22-11-21(28-13-29-22)23(31)27-12-17-5-8-20(26)15(2)9-17/h5-11,13,16H,12H2,1-4H3,(H,27,31)(H,30,32)/t16-/m0/s1
InChIKeyNGOWBBSOEOLOFZ-INIZCTEOSA-N
MW464.50 g/mol
LogP3.44
Rot. Bonds7

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

methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate (PubChem CID 58916897) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
PubChem CID58916897
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Namemethyl 4-[(1S)-1-[[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)ncn2)cc1C
InChIInChI=1S/C25H25FN4O4/c1-14-10-18(6-7-19(14)25(33)34-4)16(3)30-24(32)22-11-21(28-13-29-22)23(31)27-12-17-5-8-20(26)15(2)9-17/h5-11,13,16H,12H2,1-4H3,(H,27,31)(H,30,32)/t16-/m0/s1
InChIKeyNGOWBBSOEOLOFZ-INIZCTEOSA-N
XLogP3.44
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.44
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]-2-methylbenzoate?
The IUPAC name of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate (CID 58916897) is methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[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)ncn2)cc1C.
What is the InChIKey of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate?
The InChIKey is NGOWBBSOEOLOFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-14-10-18(6-7-19(14)25(33)34-4)16(3)30-24(32)22-11-21(28-13-29-22)23(31)27-12-17-5-8-20(26)15(2)9-17/h5-11,13,16H,12H2,1-4H3,(H,27,31)(H,30,32)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate?
methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate has a molecular weight of 464.50 g/mol, XLogP of 3.44, 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]-2-methylbenzoate is sourced from PubChem (CID 58916897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).