methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate

C22H19FN4O4 — CID 118410994

IUPACmethyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)ncn1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O4/c1-31-22(30)16-6-2-14(3-7-16)11-24-20(28)18-10-19(27-13-26-18)21(29)25-12-15-4-8-17(23)9-5-15/h2-10,13H,11-12H2,1H3,(H,24,28)(H,25,29)/i12D2
InChIKeyAZVJYHQWGJSZPQ-XUWBISKJSA-N
MW424.43 g/mol
LogP2.26
Rot. Bonds7

About methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate

methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate (PubChem CID 118410994) has the molecular formula C22H19FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
PubChem CID118410994
Molecular FormulaC22H19FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Namemethyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)ncn1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O4/c1-31-22(30)16-6-2-14(3-7-16)11-24-20(28)18-10-19(27-13-26-18)21(29)25-12-15-4-8-17(23)9-5-15/h2-10,13H,11-12H2,1H3,(H,24,28)(H,25,29)/i12D2
InChIKeyAZVJYHQWGJSZPQ-XUWBISKJSA-N
XLogP2.26
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
CID 118410967
6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid
CID 118410970
6-N-[dideuterio-[4-(4H-triazol-5-yl)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 148787730
N-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348377
4-N-[dideuterio-(4-fluorophenyl)methyl]-6-N-[dideuterio-[4-(4H-pyrazol-3-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 162025970
N-[(4-fluorophenyl)methyl]-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343121
4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 118410938
6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide
CID 118410976
6-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348458
methyl 4-[[(5-methylpyrazine-2-carbonyl)amino]methyl]benzoate
CID 17443095
amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
CID 163632657
N-[(4-fluorophenyl)methyl]-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109348490

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate (CID 118410994) is methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate is [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)ncn1)c1ccc(F)cc1.
What is the InChIKey of methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
The InChIKey is AZVJYHQWGJSZPQ-XUWBISKJSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-31-22(30)16-6-2-14(3-7-16)11-24-20(28)18-10-19(27-13-26-18)21(29)25-12-15-4-8-17(23)9-5-15/h2-10,13H,11-12H2,1H3,(H,24,28)(H,25,29)/i12D2.
What are the key properties of methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate has a molecular weight of 424.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 118410994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).