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

C20H27N5O3 — CID 112898032

IUPACethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3ccc(OC(C)C)cc3)n2)CC1
InChIInChI=1S/C20H27N5O3/c1-4-27-20(26)25-13-11-24(12-14-25)19-21-10-9-18(23-19)22-16-5-7-17(8-6-16)28-15(2)3/h5-10,15H,4,11-14H2,1-3H3,(H,21,22,23)
InChIKeySTOPSKXIVZYTQP-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.29
Rot. Bonds6

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

ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112898032) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112898032
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(Nc3ccc(OC(C)C)cc3)n2)CC1
InChIInChI=1S/C20H27N5O3/c1-4-27-20(26)25-13-11-24(12-14-25)19-21-10-9-18(23-19)22-16-5-7-17(8-6-16)28-15(2)3/h5-10,15H,4,11-14H2,1-3H3,(H,21,22,23)
InChIKeySTOPSKXIVZYTQP-UHFFFAOYSA-N
XLogP3.29
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
2-(4-methylpiperazin-1-yl)-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112888158
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898023
2-(4-methylpiperidin-1-yl)-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112885330
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
ethyl 4-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112888116
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate (CID 112898032) is ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(Nc3ccc(OC(C)C)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is STOPSKXIVZYTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-4-27-20(26)25-13-11-24(12-14-25)19-21-10-9-18(23-19)22-16-5-7-17(8-6-16)28-15(2)3/h5-10,15H,4,11-14H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112898032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).