ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate

C21H29N5O2 — CID 112923376

IUPACethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)cc(Nc3c(C)cccc3CC)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-5-17-9-7-8-15(3)19(17)23-18-14-16(4)22-20(24-18)25-10-12-26(13-11-25)21(27)28-6-2/h7-9,14H,5-6,10-13H2,1-4H3,(H,22,23,24)
InChIKeyQNPYDJOQCFAENQ-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.68
Rot. Bonds5

About ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 112923376) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID112923376
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Nameethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)cc(Nc3c(C)cccc3CC)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-5-17-9-7-8-15(3)19(17)23-18-14-16(4)22-20(24-18)25-10-12-26(13-11-25)21(27)28-6-2/h7-9,14H,5-6,10-13H2,1-4H3,(H,22,23,24)
InChIKeyQNPYDJOQCFAENQ-UHFFFAOYSA-N
XLogP3.68
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate (CID 112923376) is ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(C)cc(Nc3c(C)cccc3CC)n2)CC1.
What is the InChIKey of ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is QNPYDJOQCFAENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-17-9-7-8-15(3)19(17)23-18-14-16(4)22-20(24-18)25-10-12-26(13-11-25)21(27)28-6-2/h7-9,14H,5-6,10-13H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112923376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).