6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide

C19H29N3O2 — CID 118785130

IUPAC6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)c1cc(C(C)(C)C)[nH]c(=O)n1
InChIInChI=1S/C19H29N3O2/c1-13(2)8-7-9-14(3)10-11-20-17(23)15-12-16(19(4,5)6)22-18(24)21-15/h8,10,12H,7,9,11H2,1-6H3,(H,20,23)(H,21,22,24)/b14-10+
InChIKeyKRYQQWRRPOFSCK-GXDHUFHOSA-N
MW331.46 g/mol
LogP3.49
Rot. Bonds6

About 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide

6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 118785130) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID118785130
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)c1cc(C(C)(C)C)[nH]c(=O)n1
InChIInChI=1S/C19H29N3O2/c1-13(2)8-7-9-14(3)10-11-20-17(23)15-12-16(19(4,5)6)22-18(24)21-15/h8,10,12H,7,9,11H2,1-6H3,(H,20,23)(H,21,22,24)/b14-10+
InChIKeyKRYQQWRRPOFSCK-GXDHUFHOSA-N
XLogP3.49
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide (CID 118785130) is 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide is CC(C)=CCC/C(C)=C/CNC(=O)c1cc(C(C)(C)C)[nH]c(=O)n1.
What is the InChIKey of 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is KRYQQWRRPOFSCK-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13(2)8-7-9-14(3)10-11-20-17(23)15-12-16(19(4,5)6)22-18(24)21-15/h8,10,12H,7,9,11H2,1-6H3,(H,20,23)(H,21,22,24)/b14-10+.
What are the key properties of 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide?
6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 118785130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).