2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C21H17F2N3O4 — CID 177377328

IUPAC2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(C(F)(F)c2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C21H17F2N3O4/c1-12-18(29)17(19(30)24-11-16(27)28)26-20(25-12)21(22,23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,29H,11H2,1H3,(H,24,30)(H,27,28)
InChIKeyLIRSLAPDHFQGFO-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.11
Rot. Bonds6

About 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 177377328) has the molecular formula C21H17F2N3O4 and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID177377328
Molecular FormulaC21H17F2N3O4
Molecular Weight413.38 g/mol
Exact Mass413.12
IUPAC Name2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(C(F)(F)c2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C21H17F2N3O4/c1-12-18(29)17(19(30)24-11-16(27)28)26-20(25-12)21(22,23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,29H,11H2,1H3,(H,24,30)(H,27,28)
InChIKeyLIRSLAPDHFQGFO-UHFFFAOYSA-N
XLogP3.11
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 177377328) is 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(C(F)(F)c2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is LIRSLAPDHFQGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4/c1-12-18(29)17(19(30)24-11-16(27)28)26-20(25-12)21(22,23)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,29H,11H2,1H3,(H,24,30)(H,27,28).
What are the key properties of 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 413.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[difluoro-(4-phenylphenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 177377328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).