2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid

C22H21N3O4 — CID 177377327

IUPAC2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(C(C)c2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C22H21N3O4/c1-13(15-8-10-17(11-9-15)16-6-4-3-5-7-16)21-24-14(2)20(28)19(25-21)22(29)23-12-18(26)27/h3-11,13,28H,12H2,1-2H3,(H,23,29)(H,26,27)
InChIKeyZQHZWNPISYLBAX-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.12
Rot. Bonds6

About 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 177377327) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid
PubChem CID177377327
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(C(C)c2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C22H21N3O4/c1-13(15-8-10-17(11-9-15)16-6-4-3-5-7-16)21-24-14(2)20(28)19(25-21)22(29)23-12-18(26)27/h3-11,13,28H,12H2,1-2H3,(H,23,29)(H,26,27)
InChIKeyZQHZWNPISYLBAX-UHFFFAOYSA-N
XLogP3.12
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid (CID 177377327) is 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(C(C)c2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is ZQHZWNPISYLBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13(15-8-10-17(11-9-15)16-6-4-3-5-7-16)21-24-14(2)20(28)19(25-21)22(29)23-12-18(26)27/h3-11,13,28H,12H2,1-2H3,(H,23,29)(H,26,27).
What are the key properties of 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 391.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-6-methyl-2-[1-(4-phenylphenyl)ethyl]pyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 177377327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).