ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate

C20H33N5O2 — CID 50982922

IUPACethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(c3cc(C(C)C)nc(C)n3)CC2)CC1
InChIInChI=1S/C20H33N5O2/c1-5-27-20(26)25-8-6-17(7-9-25)23-10-12-24(13-11-23)19-14-18(15(2)3)21-16(4)22-19/h14-15,17H,5-13H2,1-4H3
InChIKeyVNTUBKBERPTSLK-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.65
Rot. Bonds4

About ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 50982922) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID50982922
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Nameethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(c3cc(C(C)C)nc(C)n3)CC2)CC1
InChIInChI=1S/C20H33N5O2/c1-5-27-20(26)25-8-6-17(7-9-25)23-10-12-24(13-11-23)19-14-18(15(2)3)21-16(4)22-19/h14-15,17H,5-13H2,1-4H3
InChIKeyVNTUBKBERPTSLK-UHFFFAOYSA-N
XLogP2.65
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate (CID 50982922) is ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(c3cc(C(C)C)nc(C)n3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is VNTUBKBERPTSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-5-27-20(26)25-8-6-17(7-9-25)23-10-12-24(13-11-23)19-14-18(15(2)3)21-16(4)22-19/h14-15,17H,5-13H2,1-4H3.
What are the key properties of ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 375.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 50982922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).