ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C23H23ClFN3O4 — CID 155590612

IUPACethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)C(c2ccccc2)c2cc(F)ccc2Cl)n(C)c(=O)c1OC
InChIInChI=1S/C23H23ClFN3O4/c1-5-32-22(30)18-20(31-4)21(29)28(3)23(26-18)27(2)19(14-9-7-6-8-10-14)16-13-15(25)11-12-17(16)24/h6-13,19H,5H2,1-4H3
InChIKeyWCYKZNJRPIOIGK-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.98
Rot. Bonds7

About ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 155590612) has the molecular formula C23H23ClFN3O4 and a molecular weight of 459.91 g/mol. Its IUPAC name is ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID155590612
Molecular FormulaC23H23ClFN3O4
Molecular Weight459.91 g/mol
Exact Mass459.14
IUPAC Nameethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)C(c2ccccc2)c2cc(F)ccc2Cl)n(C)c(=O)c1OC
InChIInChI=1S/C23H23ClFN3O4/c1-5-32-22(30)18-20(31-4)21(29)28(3)23(26-18)27(2)19(14-9-7-6-8-10-14)16-13-15(25)11-12-17(16)24/h6-13,19H,5H2,1-4H3
InChIKeyWCYKZNJRPIOIGK-UHFFFAOYSA-N
XLogP3.98
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 155590612) is ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(N(C)C(c2ccccc2)c2cc(F)ccc2Cl)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is WCYKZNJRPIOIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4/c1-5-32-22(30)18-20(31-4)21(29)28(3)23(26-18)27(2)19(14-9-7-6-8-10-14)16-13-15(25)11-12-17(16)24/h6-13,19H,5H2,1-4H3.
What are the key properties of ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 459.91 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-chloro-5-fluorophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 155590612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).