2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid

C16H23N3O4 — CID 137030149

IUPAC2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid
SMILESC=CCCC(NC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-6-7-8-10(14(22)23)18-12(20)11-9(2)17-15(16(3,4)5)19-13(11)21/h6,10H,1,7-8H2,2-5H3,(H,18,20)(H,22,23)(H,17,19,21)
InChIKeyQLZXEUHBTFXOBO-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.53
Rot. Bonds6

About 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid

2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid (PubChem CID 137030149) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid.

Molecular Properties

Compound Name2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid
PubChem CID137030149
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid
SMILESC=CCCC(NC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-6-7-8-10(14(22)23)18-12(20)11-9(2)17-15(16(3,4)5)19-13(11)21/h6,10H,1,7-8H2,2-5H3,(H,18,20)(H,22,23)(H,17,19,21)
InChIKeyQLZXEUHBTFXOBO-UHFFFAOYSA-N
XLogP1.53
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid?
The IUPAC name of 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid (CID 137030149) is 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid.
What is the SMILES notation for 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid?
The canonical SMILES for 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid is C=CCCC(NC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid?
The InChIKey is QLZXEUHBTFXOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-6-7-8-10(14(22)23)18-12(20)11-9(2)17-15(16(3,4)5)19-13(11)21/h6,10H,1,7-8H2,2-5H3,(H,18,20)(H,22,23)(H,17,19,21).
What are the key properties of 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid?
2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid has a molecular weight of 321.38 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]hex-5-enoic acid is sourced from PubChem (CID 137030149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).