ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate

C26H36Cl2N4O4 — CID 87596992

IUPACethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(Cl)nc1N(Cc1cc(OC(C)C)cc(OC(C)C)c1)C1CCNCC1
InChIInChI=1S/C26H36Cl2N4O4/c1-6-34-23(33)14-22-24(27)30-26(28)31-25(22)32(19-7-9-29-10-8-19)15-18-11-20(35-16(2)3)13-21(12-18)36-17(4)5/h11-13,16-17,19,29H,6-10,14-15H2,1-5H3
InChIKeyNZASMFFSORGHPU-UHFFFAOYSA-N
MW539.50 g/mol
LogP5.22
Rot. Bonds11

About ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate

ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate (PubChem CID 87596992) has the molecular formula C26H36Cl2N4O4 and a molecular weight of 539.50 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate
PubChem CID87596992
Molecular FormulaC26H36Cl2N4O4
Molecular Weight539.50 g/mol
Exact Mass538.21
IUPAC Nameethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(Cl)nc1N(Cc1cc(OC(C)C)cc(OC(C)C)c1)C1CCNCC1
InChIInChI=1S/C26H36Cl2N4O4/c1-6-34-23(33)14-22-24(27)30-26(28)31-25(22)32(19-7-9-29-10-8-19)15-18-11-20(35-16(2)3)13-21(12-18)36-17(4)5/h11-13,16-17,19,29H,6-10,14-15H2,1-5H3
InChIKeyNZASMFFSORGHPU-UHFFFAOYSA-N
XLogP5.22
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate (CID 87596992) is ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate is CCOC(=O)Cc1c(Cl)nc(Cl)nc1N(Cc1cc(OC(C)C)cc(OC(C)C)c1)C1CCNCC1.
What is the InChIKey of ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate?
The InChIKey is NZASMFFSORGHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N4O4/c1-6-34-23(33)14-22-24(27)30-26(28)31-25(22)32(19-7-9-29-10-8-19)15-18-11-20(35-16(2)3)13-21(12-18)36-17(4)5/h11-13,16-17,19,29H,6-10,14-15H2,1-5H3.
What are the key properties of ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate?
ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate has a molecular weight of 539.50 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dichloro-6-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate is sourced from PubChem (CID 87596992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).