6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid

C14H10F3N3O4 — CID 25003187

IUPAC6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(=O)NCc2ccc(F)c(OC(F)F)c2)ncn1
InChIInChI=1S/C14H10F3N3O4/c15-8-2-1-7(3-11(8)24-14(16)17)5-18-12(21)9-4-10(13(22)23)20-6-19-9/h1-4,6,14H,5H2,(H,18,21)(H,22,23)
InChIKeySMRSFZJMZITURB-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.85
Rot. Bonds6

About 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid

6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 25003187) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid
PubChem CID25003187
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(=O)NCc2ccc(F)c(OC(F)F)c2)ncn1
InChIInChI=1S/C14H10F3N3O4/c15-8-2-1-7(3-11(8)24-14(16)17)5-18-12(21)9-4-10(13(22)23)20-6-19-9/h1-4,6,14H,5H2,(H,18,21)(H,22,23)
InChIKeySMRSFZJMZITURB-UHFFFAOYSA-N
XLogP1.85
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carboxylic acid
CID 118410970
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245
(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686765
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980542
4-(difluoromethoxy)-5-fluoropyridine-2-carboxylic acid
CID 121228470
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid (CID 25003187) is 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(C(=O)NCc2ccc(F)c(OC(F)F)c2)ncn1.
What is the InChIKey of 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is SMRSFZJMZITURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c15-8-2-1-7(3-11(8)24-14(16)17)5-18-12(21)9-4-10(13(22)23)20-6-19-9/h1-4,6,14H,5H2,(H,18,21)(H,22,23).
What are the key properties of 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid?
6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 341.25 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 25003187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).