ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate

C19H26N6O3 — CID 19149279

IUPACethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ccc(OCC)cc3)c2N)CC1
InChIInChI=1S/C19H26N6O3/c1-3-27-15-7-5-14(6-8-15)23-17-16(20)18(22-13-21-17)24-9-11-25(12-10-24)19(26)28-4-2/h5-8,13H,3-4,9-12,20H2,1-2H3,(H,21,22,23)
InChIKeyKHVAPQLGNFKOQO-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.48
Rot. Bonds6

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

ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 19149279) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID19149279
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Nameethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ccc(OCC)cc3)c2N)CC1
InChIInChI=1S/C19H26N6O3/c1-3-27-15-7-5-14(6-8-15)23-17-16(20)18(22-13-21-17)24-9-11-25(12-10-24)19(26)28-4-2/h5-8,13H,3-4,9-12,20H2,1-2H3,(H,21,22,23)
InChIKeyKHVAPQLGNFKOQO-UHFFFAOYSA-N
XLogP2.48
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(4-ethoxyphenyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137693
ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153099
ethyl 4-[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19147050
ethyl 4-[5-amino-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 22540622
6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19139295
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280
6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
CID 19137826
ethyl 4-[[5-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate
CID 19140626
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142097
ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 19150942
N-[4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19138291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 19149279) is ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Nc3ccc(OCC)cc3)c2N)CC1.
What is the InChIKey of ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is KHVAPQLGNFKOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-3-27-15-7-5-14(6-8-15)23-17-16(20)18(22-13-21-17)24-9-11-25(12-10-24)19(26)28-4-2/h5-8,13H,3-4,9-12,20H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 19149279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).