ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate

C19H25N5O2 — CID 112898002

IUPACethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3cccc(C)c3C)n2)CC1
InChIInChI=1S/C19H25N5O2/c1-4-26-19(25)24-12-10-23(11-13-24)18-20-9-8-17(22-18)21-16-7-5-6-14(2)15(16)3/h5-9H,4,10-13H2,1-3H3,(H,20,21,22)
InChIKeyVFBGAVPYIQGJGY-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.12
Rot. Bonds4

About ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112898002) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112898002
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3cccc(C)c3C)n2)CC1
InChIInChI=1S/C19H25N5O2/c1-4-26-19(25)24-12-10-23(11-13-24)18-20-9-8-17(22-18)21-16-7-5-6-14(2)15(16)3/h5-9H,4,10-13H2,1-3H3,(H,20,21,22)
InChIKeyVFBGAVPYIQGJGY-UHFFFAOYSA-N
XLogP3.12
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate
CID 109174269
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523
ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160323
ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898032
ethyl 4-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112891105
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate (CID 112898002) is ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(Nc3cccc(C)c3C)n2)CC1.
What is the InChIKey of ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is VFBGAVPYIQGJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-4-26-19(25)24-12-10-23(11-13-24)18-20-9-8-17(22-18)21-16-7-5-6-14(2)15(16)3/h5-9H,4,10-13H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112898002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).