2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid

C19H22N4O5 — CID 23139554

IUPAC2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C19H22N4O5/c1-11(2)16(19(27)28)22-15(25)10-23-17(13-7-5-4-6-8-13)20-9-14(18(23)26)21-12(3)24/h4-9,11,16H,10H2,1-3H3,(H,21,24)(H,22,25)(H,27,28)
InChIKeyPWHQQLIJZUCQDN-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.09
Rot. Bonds7

About 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 23139554) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID23139554
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C19H22N4O5/c1-11(2)16(19(27)28)22-15(25)10-23-17(13-7-5-4-6-8-13)20-9-14(18(23)26)21-12(3)24/h4-9,11,16H,10H2,1-3H3,(H,21,24)(H,22,25)(H,27,28)
InChIKeyPWHQQLIJZUCQDN-UHFFFAOYSA-N
XLogP1.09
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 23139554) is 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid is CC(=O)Nc1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)O)C(C)C)c1=O.
What is the InChIKey of 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is PWHQQLIJZUCQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-11(2)16(19(27)28)22-15(25)10-23-17(13-7-5-4-6-8-13)20-9-14(18(23)26)21-12(3)24/h4-9,11,16H,10H2,1-3H3,(H,21,24)(H,22,25)(H,27,28).
What are the key properties of 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 386.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23139554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).