methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate

C20H22N6O2 — CID 130366463

IUPACmethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(C)c3ccc4nccnc4c3)CC2)nc1
InChIInChI=1S/C20H22N6O2/c1-14(15-3-4-17-18(11-15)22-6-5-21-17)25-7-9-26(10-8-25)20-23-12-16(13-24-20)19(27)28-2/h3-6,11-14H,7-10H2,1-2H3
InChIKeyJRULSPRGLDQLKV-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.09
Rot. Bonds4

About methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate

methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 130366463) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID130366463
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Namemethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(C)c3ccc4nccnc4c3)CC2)nc1
InChIInChI=1S/C20H22N6O2/c1-14(15-3-4-17-18(11-15)22-6-5-21-17)25-7-9-26(10-8-25)20-23-12-16(13-24-20)19(27)28-2/h3-6,11-14H,7-10H2,1-2H3
InChIKeyJRULSPRGLDQLKV-UHFFFAOYSA-N
XLogP2.09
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate (CID 130366463) is methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCN(C(C)c3ccc4nccnc4c3)CC2)nc1.
What is the InChIKey of methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is JRULSPRGLDQLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14(15-3-4-17-18(11-15)22-6-5-21-17)25-7-9-26(10-8-25)20-23-12-16(13-24-20)19(27)28-2/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate?
methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 130366463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).