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

C19H25N5O2 — CID 112897903

IUPACethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(Nc3ccc(C)cc3C)n2)CC1
InChIInChI=1S/C19H25N5O2/c1-4-26-19(25)24-11-9-23(10-12-24)17-7-8-20-18(22-17)21-16-6-5-14(2)13-15(16)3/h5-8,13H,4,9-12H2,1-3H3,(H,20,21,22)
InChIKeyBEQHWHWHJFGKOD-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.12
Rot. Bonds4

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

ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112897903) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112897903
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(Nc3ccc(C)cc3C)n2)CC1
InChIInChI=1S/C19H25N5O2/c1-4-26-19(25)24-11-9-23(10-12-24)17-7-8-20-18(22-17)21-16-6-5-14(2)13-15(16)3/h5-8,13H,4,9-12H2,1-3H3,(H,20,21,22)
InChIKeyBEQHWHWHJFGKOD-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-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897885
ethyl 4-[2-(4-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897919
N-(2,4-dimethylphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112898451
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897749
N-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112888275
1-[4-[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303170
ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895472
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate (CID 112897903) is ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc(Nc3ccc(C)cc3C)n2)CC1.
What is the InChIKey of ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BEQHWHWHJFGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-4-26-19(25)24-11-9-23(10-12-24)17-7-8-20-18(22-17)21-16-6-5-14(2)13-15(16)3/h5-8,13H,4,9-12H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-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-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112897903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).