6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid

C13H10FN3O3 — CID 118410970

IUPAC6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)O)ncn1)c1ccc(F)cc1
InChIInChI=1S/C13H10FN3O3/c14-9-3-1-8(2-4-9)6-15-12(18)10-5-11(13(19)20)17-7-16-10/h1-5,7H,6H2,(H,15,18)(H,19,20)/i6D2
InChIKeyJMDUHUVBXWXMTK-NCYHJHSESA-N
MW277.25 g/mol
LogP1.24
Rot. Bonds4

About 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid

6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 118410970) has the molecular formula C13H10FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID118410970
Molecular FormulaC13H10FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid
SMILES[2H]C([2H])(NC(=O)c1cc(C(=O)O)ncn1)c1ccc(F)cc1
InChIInChI=1S/C13H10FN3O3/c14-9-3-1-8(2-4-9)6-15-12(18)10-5-11(13(19)20)17-7-16-10/h1-5,7H,6H2,(H,15,18)(H,19,20)/i6D2
InChIKeyJMDUHUVBXWXMTK-NCYHJHSESA-N
XLogP1.24
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
CID 118410994
4-N-[dideuterio-(4-fluorophenyl)methyl]-6-N-[dideuterio-[4-(4H-pyrazol-3-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 162025970
4-N-[dideuterio-(4-fluoro-3-methylphenyl)methyl]-6-N-[dideuterio-(4-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 118410938
6-N-[dideuterio-[4-(4H-triazol-5-yl)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 148787730
6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide
CID 118410976
6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid
CID 25003187
methyl 4-[dideuterio-[[6-[[dideuterio-(3-methylphenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
CID 118410967
6-(2-fluoroanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348436
N-[2-(4-fluorophenyl)ethyl]-6-methoxypyrimidine-4-carboxamide
CID 91628554
N-benzyl-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109346699
pyrimidine-4,6-dicarboxylic acid;dihydrate
CID 139151595
N-[2-(4-fluorophenyl)ethyl]-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338676

Frequently Asked Questions

What is the IUPAC name of 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid (CID 118410970) is 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid is [2H]C([2H])(NC(=O)c1cc(C(=O)O)ncn1)c1ccc(F)cc1.
What is the InChIKey of 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is JMDUHUVBXWXMTK-NCYHJHSESA-N. The full InChI is InChI=1S/C13H10FN3O3/c14-9-3-1-8(2-4-9)6-15-12(18)10-5-11(13(19)20)17-7-16-10/h1-5,7H,6H2,(H,15,18)(H,19,20)/i6D2.
What are the key properties of 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118410970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).