ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate

C13H18N6O2 — CID 81494171

IUPACethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCCNc1cc(-n2cc(C(=O)OCC)cn2)nc(N)n1
InChIInChI=1S/C13H18N6O2/c1-3-5-15-10-6-11(18-13(14)17-10)19-8-9(7-16-19)12(20)21-4-2/h6-8H,3-5H2,1-2H3,(H3,14,15,17,18)
InChIKeyAOUSBXSMQODKIQ-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.24
Rot. Bonds6

About ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate

ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 81494171) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID81494171
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Nameethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCCNc1cc(-n2cc(C(=O)OCC)cn2)nc(N)n1
InChIInChI=1S/C13H18N6O2/c1-3-5-15-10-6-11(18-13(14)17-10)19-8-9(7-16-19)12(20)21-4-2/h6-8H,3-5H2,1-2H3,(H3,14,15,17,18)
InChIKeyAOUSBXSMQODKIQ-UHFFFAOYSA-N
XLogP1.24
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate (CID 81494171) is ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate is CCCNc1cc(-n2cc(C(=O)OCC)cn2)nc(N)n1.
What is the InChIKey of ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is AOUSBXSMQODKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-3-5-15-10-6-11(18-13(14)17-10)19-8-9(7-16-19)12(20)21-4-2/h6-8H,3-5H2,1-2H3,(H3,14,15,17,18).
What are the key properties of ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate?
ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 290.33 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 81494171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).