ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate

C14H13BrClN3O2 — CID 142331256

IUPACethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)ncnc1Nc1cccc(Br)c1
InChIInChI=1S/C14H13BrClN3O2/c1-2-21-12(20)7-11-13(16)17-8-18-14(11)19-10-5-3-4-9(15)6-10/h3-6,8H,2,7H2,1H3,(H,17,18,19)
InChIKeyNLWWENWTJJUFPA-UHFFFAOYSA-N
MW370.63 g/mol
LogP3.74
Rot. Bonds5

About ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate

ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate (PubChem CID 142331256) has the molecular formula C14H13BrClN3O2 and a molecular weight of 370.63 g/mol. Its IUPAC name is ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate
PubChem CID142331256
Molecular FormulaC14H13BrClN3O2
Molecular Weight370.63 g/mol
Exact Mass368.99
IUPAC Nameethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)ncnc1Nc1cccc(Br)c1
InChIInChI=1S/C14H13BrClN3O2/c1-2-21-12(20)7-11-13(16)17-8-18-14(11)19-10-5-3-4-9(15)6-10/h3-6,8H,2,7H2,1H3,(H,17,18,19)
InChIKeyNLWWENWTJJUFPA-UHFFFAOYSA-N
XLogP3.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate (CID 142331256) is ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate is CCOC(=O)Cc1c(Cl)ncnc1Nc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate?
The InChIKey is NLWWENWTJJUFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O2/c1-2-21-12(20)7-11-13(16)17-8-18-14(11)19-10-5-3-4-9(15)6-10/h3-6,8H,2,7H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate?
ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate has a molecular weight of 370.63 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-bromoanilino)-6-chloropyrimidin-5-yl]acetate is sourced from PubChem (CID 142331256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).