ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate

C15H18N6O3 — CID 46901500

IUPACethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc(N)nc(Nc2ccccc2)c1N=O
InChIInChI=1S/C15H18N6O3/c1-2-24-11(22)8-9-17-13-12(21-23)14(20-15(16)19-13)18-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H4,16,17,18,19,20)
InChIKeyGXZVAFFWSJWLLH-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.57
Rot. Bonds8

About ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate

ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate (PubChem CID 46901500) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate
PubChem CID46901500
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Nameethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc(N)nc(Nc2ccccc2)c1N=O
InChIInChI=1S/C15H18N6O3/c1-2-24-11(22)8-9-17-13-12(21-23)14(20-15(16)19-13)18-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H4,16,17,18,19,20)
InChIKeyGXZVAFFWSJWLLH-UHFFFAOYSA-N
XLogP2.57
TPSA131.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate (CID 46901500) is ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate is CCOC(=O)CCNc1nc(N)nc(Nc2ccccc2)c1N=O.
What is the InChIKey of ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate?
The InChIKey is GXZVAFFWSJWLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-2-24-11(22)8-9-17-13-12(21-23)14(20-15(16)19-13)18-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H4,16,17,18,19,20).
What are the key properties of ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate?
ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate has a molecular weight of 330.35 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-amino-6-anilino-5-nitrosopyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 46901500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).