ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate

C13H18Cl2N4O2 — CID 59210364

IUPACethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(Cl)nc1NC1CCNCC1
InChIInChI=1S/C13H18Cl2N4O2/c1-2-21-10(20)7-9-11(14)18-13(15)19-12(9)17-8-3-5-16-6-4-8/h8,16H,2-7H2,1H3,(H,17,18,19)
InChIKeyHVECWDBJMDTIPM-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate

ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate (PubChem CID 59210364) has the molecular formula C13H18Cl2N4O2 and a molecular weight of 333.22 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate
PubChem CID59210364
Molecular FormulaC13H18Cl2N4O2
Molecular Weight333.22 g/mol
Exact Mass332.08
IUPAC Nameethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(Cl)nc1NC1CCNCC1
InChIInChI=1S/C13H18Cl2N4O2/c1-2-21-10(20)7-9-11(14)18-13(15)19-12(9)17-8-3-5-16-6-4-8/h8,16H,2-7H2,1H3,(H,17,18,19)
InChIKeyHVECWDBJMDTIPM-UHFFFAOYSA-N
XLogP2.05
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate (CID 59210364) is ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate is CCOC(=O)Cc1c(Cl)nc(Cl)nc1NC1CCNCC1.
What is the InChIKey of ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate?
The InChIKey is HVECWDBJMDTIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O2/c1-2-21-10(20)7-9-11(14)18-13(15)19-12(9)17-8-3-5-16-6-4-8/h8,16H,2-7H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate?
ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate has a molecular weight of 333.22 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dichloro-6-(piperidin-4-ylamino)pyrimidin-5-yl]acetate is sourced from PubChem (CID 59210364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).