ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate

C20H27N5O2 — CID 112892902

IUPACethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(N(CC)Cc3ccccc3)n2)CC1
InChIInChI=1S/C20H27N5O2/c1-3-23(16-17-8-6-5-7-9-17)18-10-11-21-19(22-18)24-12-14-25(15-13-24)20(26)27-4-2/h5-11H,3-4,12-16H2,1-2H3
InChIKeyTVNKMXZRMWXKEG-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.78
Rot. Bonds6

About ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112892902) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112892902
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Nameethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(N(CC)Cc3ccccc3)n2)CC1
InChIInChI=1S/C20H27N5O2/c1-3-23(16-17-8-6-5-7-9-17)18-10-11-21-19(22-18)24-12-14-25(15-13-24)20(26)27-4-2/h5-11H,3-4,12-16H2,1-2H3
InChIKeyTVNKMXZRMWXKEG-UHFFFAOYSA-N
XLogP2.78
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112885264
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
N,N-diethyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896475
ethyl 4-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112897565
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
N-benzyl-N-ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112893045
ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate
CID 109003906
1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112889034
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 112892902) is ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(N(CC)Cc3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is TVNKMXZRMWXKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-23(16-17-8-6-5-7-9-17)18-10-11-21-19(22-18)24-12-14-25(15-13-24)20(26)27-4-2/h5-11H,3-4,12-16H2,1-2H3.
What are the key properties of ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112892902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).