ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate

C18H22ClN5O3 — CID 19153249

IUPACethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Oc3ccc(Cl)c(C)c3)c2N)CC1
InChIInChI=1S/C18H22ClN5O3/c1-3-26-18(25)24-8-6-23(7-9-24)16-15(20)17(22-11-21-16)27-13-4-5-14(19)12(2)10-13/h4-5,10-11H,3,6-9,20H2,1-2H3
InChIKeyMNYANGJFUDPVAZ-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 19153249) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID19153249
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Nameethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Oc3ccc(Cl)c(C)c3)c2N)CC1
InChIInChI=1S/C18H22ClN5O3/c1-3-26-18(25)24-8-6-23(7-9-24)16-15(20)17(22-11-21-16)27-13-4-5-14(19)12(2)10-13/h4-5,10-11H,3,6-9,20H2,1-2H3
InChIKeyMNYANGJFUDPVAZ-UHFFFAOYSA-N
XLogP3.09
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-(4-chloro-3-methylphenoxy)-6-(4-methylpiperidin-1-yl)pyrimidin-5-amine
CID 19140371
4-(4-chloro-3-methylphenoxy)-6-(3-methylpiperidin-1-yl)pyrimidin-5-amine
CID 19140034
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
4-(4-chloro-3-methylphenoxy)-6-(4-ethylphenoxy)pyrimidin-5-amine
CID 19153248
4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 19139382
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19149279
ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153099
4-(4-benzylpiperazin-1-yl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidin-5-amine
CID 19139347
ethyl 4-[5-amino-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 22540622
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350
ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 107877549

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate (CID 19153249) is ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Oc3ccc(Cl)c(C)c3)c2N)CC1.
What is the InChIKey of ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is MNYANGJFUDPVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-3-26-18(25)24-8-6-23(7-9-24)16-15(20)17(22-11-21-16)27-13-4-5-14(19)12(2)10-13/h4-5,10-11H,3,6-9,20H2,1-2H3.
What are the key properties of ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-amino-6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 19153249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).