ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate

C24H31Cl2FN4O4 — CID 87598009

IUPACethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(Cl)nc1N(Cc1cc(OCC)c(F)c(OCC)c1)C1CCNCC1
InChIInChI=1S/C24H31Cl2FN4O4/c1-4-33-18-11-15(12-19(21(18)27)34-5-2)14-31(16-7-9-28-10-8-16)23-17(13-20(32)35-6-3)22(25)29-24(26)30-23/h11-12,16,28H,4-10,13-14H2,1-3H3
InChIKeyLODBMJIKXRYDIQ-UHFFFAOYSA-N
MW529.44 g/mol
LogP4.58
Rot. Bonds11

About ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate

ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate (PubChem CID 87598009) has the molecular formula C24H31Cl2FN4O4 and a molecular weight of 529.44 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate
PubChem CID87598009
Molecular FormulaC24H31Cl2FN4O4
Molecular Weight529.44 g/mol
Exact Mass528.17
IUPAC Nameethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(Cl)nc1N(Cc1cc(OCC)c(F)c(OCC)c1)C1CCNCC1
InChIInChI=1S/C24H31Cl2FN4O4/c1-4-33-18-11-15(12-19(21(18)27)34-5-2)14-31(16-7-9-28-10-8-16)23-17(13-20(32)35-6-3)22(25)29-24(26)30-23/h11-12,16,28H,4-10,13-14H2,1-3H3
InChIKeyLODBMJIKXRYDIQ-UHFFFAOYSA-N
XLogP4.58
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.58
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-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate (CID 87598009) is ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate is CCOC(=O)Cc1c(Cl)nc(Cl)nc1N(Cc1cc(OCC)c(F)c(OCC)c1)C1CCNCC1.
What is the InChIKey of ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate?
The InChIKey is LODBMJIKXRYDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2FN4O4/c1-4-33-18-11-15(12-19(21(18)27)34-5-2)14-31(16-7-9-28-10-8-16)23-17(13-20(32)35-6-3)22(25)29-24(26)30-23/h11-12,16,28H,4-10,13-14H2,1-3H3.
What are the key properties of ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate?
ethyl 2-[2,4-dichloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate has a molecular weight of 529.44 g/mol, XLogP of 4.58, 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-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]acetate is sourced from PubChem (CID 87598009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).