ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate

C14H19ClN6O2 — CID 87196363

IUPACethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(N)nc1N(C)c1cc(C)n(C)n1
InChIInChI=1S/C14H19ClN6O2/c1-5-23-11(22)7-9-12(15)17-14(16)18-13(9)20(3)10-6-8(2)21(4)19-10/h6H,5,7H2,1-4H3,(H2,16,17,18)
InChIKeyHEUCEAPMEUJQFL-UHFFFAOYSA-N
MW338.80 g/mol
LogP1.63
Rot. Bonds5

About ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate

ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate (PubChem CID 87196363) has the molecular formula C14H19ClN6O2 and a molecular weight of 338.80 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate
PubChem CID87196363
Molecular FormulaC14H19ClN6O2
Molecular Weight338.80 g/mol
Exact Mass338.13
IUPAC Nameethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(N)nc1N(C)c1cc(C)n(C)n1
InChIInChI=1S/C14H19ClN6O2/c1-5-23-11(22)7-9-12(15)17-14(16)18-13(9)20(3)10-6-8(2)21(4)19-10/h6H,5,7H2,1-4H3,(H2,16,17,18)
InChIKeyHEUCEAPMEUJQFL-UHFFFAOYSA-N
XLogP1.63
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate (CID 87196363) is ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate is CCOC(=O)Cc1c(Cl)nc(N)nc1N(C)c1cc(C)n(C)n1.
What is the InChIKey of ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate?
The InChIKey is HEUCEAPMEUJQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6O2/c1-5-23-11(22)7-9-12(15)17-14(16)18-13(9)20(3)10-6-8(2)21(4)19-10/h6H,5,7H2,1-4H3,(H2,16,17,18).
What are the key properties of ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate?
ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate has a molecular weight of 338.80 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-4-chloro-6-[(1,5-dimethylpyrazol-3-yl)-methylamino]pyrimidin-5-yl]acetate is sourced from PubChem (CID 87196363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).