methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate

C23H22N4O4 — CID 118410967

IUPACmethyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)NC([2H])([2H])c2cccc(C)c2)ncn1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H22N4O4/c1-15-4-3-5-17(10-15)13-25-22(29)20-11-19(26-14-27-20)21(28)24-12-16-6-8-18(9-7-16)23(30)31-2/h3-11,14H,12-13H2,1-2H3,(H,24,28)(H,25,29)/i12D2,13D2
InChIKeyIABCLNMLHZZZPZ-IDPVZSQYSA-N
MW422.48 g/mol
LogP2.43
Rot. Bonds7

About methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate

methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate (PubChem CID 118410967) has the molecular formula C23H22N4O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
PubChem CID118410967
Molecular FormulaC23H22N4O4
Molecular Weight422.48 g/mol
Exact Mass422.19
IUPAC Namemethyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)NC([2H])([2H])c2cccc(C)c2)ncn1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H22N4O4/c1-15-4-3-5-17(10-15)13-25-22(29)20-11-19(26-14-27-20)21(28)24-12-16-6-8-18(9-7-16)23(30)31-2/h3-11,14H,12-13H2,1-2H3,(H,24,28)(H,25,29)/i12D2,13D2
InChIKeyIABCLNMLHZZZPZ-IDPVZSQYSA-N
XLogP2.43
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
CID 118410994
methyl 6-[(3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
CID 118410954
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 157090160
methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109350619
6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid
CID 118410970
6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide
CID 118410976
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
methyl 4-[[2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109304279
methyl 4-[[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 108996975
methyl 4-[[6-[[2-(3-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049498

Frequently Asked Questions

What is the IUPAC name of methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate (CID 118410967) is methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate is [2H]C([2H])(NC(=O)c1cc(C(=O)NC([2H])([2H])c2cccc(C)c2)ncn1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
The InChIKey is IABCLNMLHZZZPZ-IDPVZSQYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-4-3-5-17(10-15)13-25-22(29)20-11-19(26-14-27-20)21(28)24-12-16-6-8-18(9-7-16)23(30)31-2/h3-11,14H,12-13H2,1-2H3,(H,24,28)(H,25,29)/i12D2,13D2.
What are the key properties of methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate has a molecular weight of 422.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 118410967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).