methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate

C20H22N4O3 — CID 166315873

IUPACmethyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(C(=O)c3ncnc4c3CCC4)CCN2)cc1
InChIInChI=1S/C20H22N4O3/c1-27-20(26)14-7-5-13(6-8-14)17-11-24(10-9-21-17)19(25)18-15-3-2-4-16(15)22-12-23-18/h5-8,12,17,21H,2-4,9-11H2,1H3
InChIKeyDZHVYBDFGZIYNL-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.54
Rot. Bonds3

About methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate

methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate (PubChem CID 166315873) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate
PubChem CID166315873
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(C(=O)c3ncnc4c3CCC4)CCN2)cc1
InChIInChI=1S/C20H22N4O3/c1-27-20(26)14-7-5-13(6-8-14)17-11-24(10-9-21-17)19(25)18-15-3-2-4-16(15)22-12-23-18/h5-8,12,17,21H,2-4,9-11H2,1H3
InChIKeyDZHVYBDFGZIYNL-UHFFFAOYSA-N
XLogP1.54
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate (CID 166315873) is methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate is COC(=O)c1ccc(C2CN(C(=O)c3ncnc4c3CCC4)CCN2)cc1.
What is the InChIKey of methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate?
The InChIKey is DZHVYBDFGZIYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-20(26)14-7-5-13(6-8-14)17-11-24(10-9-21-17)19(25)18-15-3-2-4-16(15)22-12-23-18/h5-8,12,17,21H,2-4,9-11H2,1H3.
What are the key properties of methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate?
methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl)piperazin-2-yl]benzoate is sourced from PubChem (CID 166315873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).