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

C18H20N6O2 — CID 112898062

IUPACethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3ccccc3C#N)n2)CC1
InChIInChI=1S/C18H20N6O2/c1-2-26-18(25)24-11-9-23(10-12-24)17-20-8-7-16(22-17)21-15-6-4-3-5-14(15)13-19/h3-8H,2,9-12H2,1H3,(H,20,21,22)
InChIKeyPWZORVSILMQWAR-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.37
Rot. Bonds4

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

ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112898062) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112898062
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Nameethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3ccccc3C#N)n2)CC1
InChIInChI=1S/C18H20N6O2/c1-2-26-18(25)24-11-9-23(10-12-24)17-20-8-7-16(22-17)21-15-6-4-3-5-14(15)13-19/h3-8H,2,9-12H2,1H3,(H,20,21,22)
InChIKeyPWZORVSILMQWAR-UHFFFAOYSA-N
XLogP2.37
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
2-[[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112888497
2-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112896544
2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112901682
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
2-[[2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112898203
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523
ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112891105
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898032

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate (CID 112898062) is ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(Nc3ccccc3C#N)n2)CC1.
What is the InChIKey of ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is PWZORVSILMQWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-2-26-18(25)24-11-9-23(10-12-24)17-20-8-7-16(22-17)21-15-6-4-3-5-14(15)13-19/h3-8H,2,9-12H2,1H3,(H,20,21,22).
What are the key properties of ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112898062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).