4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C22H21FN4O2 — CID 118410938

IUPAC4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)NC([2H])([2H])c2ccc(F)c(C)c2)ncn1)c1ccc(C)cc1
InChIInChI=1S/C22H21FN4O2/c1-14-3-5-16(6-4-14)11-24-21(28)19-10-20(27-13-26-19)22(29)25-12-17-7-8-18(23)15(2)9-17/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,29)/i11D2,12D2
InChIKeyMFXWWAZACUXAOG-AREBVXNXSA-N
MW396.46 g/mol
LogP3.09
Rot. Bonds6

About 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 118410938) has the molecular formula C22H21FN4O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID118410938
Molecular FormulaC22H21FN4O2
Molecular Weight396.46 g/mol
Exact Mass396.19
IUPAC Name4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)NC([2H])([2H])c2ccc(F)c(C)c2)ncn1)c1ccc(C)cc1
InChIInChI=1S/C22H21FN4O2/c1-14-3-5-16(6-4-14)11-24-21(28)19-10-20(27-13-26-19)22(29)25-12-17-7-8-18(23)15(2)9-17/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,29)/i11D2,12D2
InChIKeyMFXWWAZACUXAOG-AREBVXNXSA-N
XLogP3.09
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid
CID 118410970
methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
CID 118410967
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980542
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-sulfonyl chloride
CID 89292808
6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
4-N-[dideuterio-(4-fluorophenyl)methyl]-6-N-[dideuterio-[4-(4H-pyrazol-3-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 162025970
methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
CID 118410994
6-(3-chloro-4-fluoroanilino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347455
ethylbenzene;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
CID 142891347
6-(4-chloroanilino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347450
6-N-[dideuterio-[4-(4H-triazol-5-yl)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 148787730

Frequently Asked Questions

What is the IUPAC name of 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 118410938) is 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is [2H]C([2H])(NC(=O)c1cc(C(=O)NC([2H])([2H])c2ccc(F)c(C)c2)ncn1)c1ccc(C)cc1.
What is the InChIKey of 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is MFXWWAZACUXAOG-AREBVXNXSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14-3-5-16(6-4-14)11-24-21(28)19-10-20(27-13-26-19)22(29)25-12-17-7-8-18(23)15(2)9-17/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,29)/i11D2,12D2.
What are the key properties of 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 396.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 118410938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).