ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate

C22H22ClN3O3 — CID 134290251

IUPACethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C22H22ClN3O3/c1-3-29-20(27)12-17-14-26(13-16-8-5-4-6-9-16)22(25-21(17)28)24-19-11-7-10-18(23)15(19)2/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,28)
InChIKeyNRPOOUQELMWNBN-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate

ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate (PubChem CID 134290251) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate
PubChem CID134290251
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Nameethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C22H22ClN3O3/c1-3-29-20(27)12-17-14-26(13-16-8-5-4-6-9-16)22(25-21(17)28)24-19-11-7-10-18(23)15(19)2/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,28)
InChIKeyNRPOOUQELMWNBN-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate (CID 134290251) is ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate is CCOC(=O)Cc1cn(Cc2ccccc2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate?
The InChIKey is NRPOOUQELMWNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-3-29-20(27)12-17-14-26(13-16-8-5-4-6-9-16)22(25-21(17)28)24-19-11-7-10-18(23)15(19)2/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,28).
What are the key properties of ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate?
ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate has a molecular weight of 411.89 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetate is sourced from PubChem (CID 134290251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).