ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate

C20H28N4O2 — CID 66819205

IUPACethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1cccc(C(=O)OCC)c1
InChIInChI=1S/C20H28N4O2/c1-4-6-7-11-22-18-17(14(3)23-20(21)24-18)13-15-9-8-10-16(12-15)19(25)26-5-2/h8-10,12H,4-7,11,13H2,1-3H3,(H3,21,22,23,24)
InChIKeyYQBBGVHNQDCFSW-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.74
Rot. Bonds9

About ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate

ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate (PubChem CID 66819205) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate
PubChem CID66819205
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Nameethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1cccc(C(=O)OCC)c1
InChIInChI=1S/C20H28N4O2/c1-4-6-7-11-22-18-17(14(3)23-20(21)24-18)13-15-9-8-10-16(12-15)19(25)26-5-2/h8-10,12H,4-7,11,13H2,1-3H3,(H3,21,22,23,24)
InChIKeyYQBBGVHNQDCFSW-UHFFFAOYSA-N
XLogP3.74
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate 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 ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate (CID 66819205) is ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate is CCCCCNc1nc(N)nc(C)c1Cc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate?
The InChIKey is YQBBGVHNQDCFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-6-7-11-22-18-17(14(3)23-20(21)24-18)13-15-9-8-10-16(12-15)19(25)26-5-2/h8-10,12H,4-7,11,13H2,1-3H3,(H3,21,22,23,24).
What are the key properties of ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate?
ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate has a molecular weight of 356.47 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]benzoate is sourced from PubChem (CID 66819205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).