4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide

C20H17F2N3O3 — CID 168944671

IUPAC4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
SMILESCc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2cc(F)c(F)cc2O)n1
InChIInChI=1S/C20H17F2N3O3/c1-10-5-12(9-26)6-11(2)18(10)25-20(28)19-23-4-3-16(24-19)13-7-14(21)15(22)8-17(13)27/h3-8,26-27H,9H2,1-2H3,(H,25,28)
InChIKeyXESIRVBDLHXAPQ-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.49
Rot. Bonds4

About 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide

4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide (PubChem CID 168944671) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
PubChem CID168944671
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
SMILESCc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2cc(F)c(F)cc2O)n1
InChIInChI=1S/C20H17F2N3O3/c1-10-5-12(9-26)6-11(2)18(10)25-20(28)19-23-4-3-16(24-19)13-7-14(21)15(22)8-17(13)27/h3-8,26-27H,9H2,1-2H3,(H,25,28)
InChIKeyXESIRVBDLHXAPQ-UHFFFAOYSA-N
XLogP3.49
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide (CID 168944671) is 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide is Cc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2cc(F)c(F)cc2O)n1.
What is the InChIKey of 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
The InChIKey is XESIRVBDLHXAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-10-5-12(9-26)6-11(2)18(10)25-20(28)19-23-4-3-16(24-19)13-7-14(21)15(22)8-17(13)27/h3-8,26-27H,9H2,1-2H3,(H,25,28).
What are the key properties of 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide?
4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide has a molecular weight of 385.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-difluoro-2-hydroxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 168944671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).