ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate

C15H26N4O3 — CID 134572787

IUPACethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate
SMILESCCCCCNc1nc(N)nc(CCC(=O)OCC)c1OC
InChIInChI=1S/C15H26N4O3/c1-4-6-7-10-17-14-13(21-3)11(18-15(16)19-14)8-9-12(20)22-5-2/h4-10H2,1-3H3,(H3,16,17,18,19)
InChIKeyKDJIWSORCBXURJ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.17
Rot. Bonds10

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

ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate (PubChem CID 134572787) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate
PubChem CID134572787
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Nameethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate
SMILESCCCCCNc1nc(N)nc(CCC(=O)OCC)c1OC
InChIInChI=1S/C15H26N4O3/c1-4-6-7-10-17-14-13(21-3)11(18-15(16)19-14)8-9-12(20)22-5-2/h4-10H2,1-3H3,(H3,16,17,18,19)
InChIKeyKDJIWSORCBXURJ-UHFFFAOYSA-N
XLogP2.17
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate (CID 134572787) is ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate is CCCCCNc1nc(N)nc(CCC(=O)OCC)c1OC.
What is the InChIKey of ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate?
The InChIKey is KDJIWSORCBXURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-4-6-7-10-17-14-13(21-3)11(18-15(16)19-14)8-9-12(20)22-5-2/h4-10H2,1-3H3,(H3,16,17,18,19).
What are the key properties of ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate?
ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate has a molecular weight of 310.40 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-amino-5-methoxy-6-(pentylamino)pyrimidin-4-yl]propanoate is sourced from PubChem (CID 134572787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).