5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid

C16H26N4O3 — CID 23435557

IUPAC5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid
SMILESCCNc1nc(CCCCC(=O)O)cc(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C16H26N4O3/c1-5-17-15-18-11(8-6-7-9-13(21)22)10-12(20-15)19-14(23)16(2,3)4/h10H,5-9H2,1-4H3,(H,21,22)(H2,17,18,19,20,23)
InChIKeyNYUOGERZNAJQRZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.69
Rot. Bonds8

About 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid

5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid (PubChem CID 23435557) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid
PubChem CID23435557
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid
SMILESCCNc1nc(CCCCC(=O)O)cc(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C16H26N4O3/c1-5-17-15-18-11(8-6-7-9-13(21)22)10-12(20-15)19-14(23)16(2,3)4/h10H,5-9H2,1-4H3,(H,21,22)(H2,17,18,19,20,23)
InChIKeyNYUOGERZNAJQRZ-UHFFFAOYSA-N
XLogP2.69
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid 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 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid?
The IUPAC name of 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid (CID 23435557) is 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid.
What is the SMILES notation for 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid?
The canonical SMILES for 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid is CCNc1nc(CCCCC(=O)O)cc(NC(=O)C(C)(C)C)n1.
What is the InChIKey of 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid?
The InChIKey is NYUOGERZNAJQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-5-17-15-18-11(8-6-7-9-13(21)22)10-12(20-15)19-14(23)16(2,3)4/h10H,5-9H2,1-4H3,(H,21,22)(H2,17,18,19,20,23).
What are the key properties of 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid?
5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2,2-dimethylpropanoylamino)-2-(ethylamino)pyrimidin-4-yl]pentanoic acid is sourced from PubChem (CID 23435557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).