4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride

C18H20ClN5O2 — CID 10156226

IUPAC4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
SMILESCCOc1ccnc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1.Cl
InChIInChI=1S/C18H19N5O2.ClH/c1-2-25-16-7-8-20-18(21-16)23-11-9-22(10-12-23)17(24)15-5-3-14(13-19)4-6-15;/h3-8H,2,9-12H2,1H3;1H
InChIKeyICRVGMBAVISTGS-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.13
Rot. Bonds4

About 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride

4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride (PubChem CID 10156226) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
PubChem CID10156226
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
SMILESCCOc1ccnc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1.Cl
InChIInChI=1S/C18H19N5O2.ClH/c1-2-25-16-7-8-20-18(21-16)23-11-9-22(10-12-23)17(24)15-5-3-14(13-19)4-6-15;/h3-8H,2,9-12H2,1H3;1H
InChIKeyICRVGMBAVISTGS-UHFFFAOYSA-N
XLogP2.13
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122344468
2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride
CID 10157982
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
CID 9415484
2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10269857
2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde
CID 87801234
(6-ethoxy-3-pyridinyl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343885
(4-ethoxyphenyl)-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70703575
N-cyclopropyl-4-(4-ethoxypyrimidin-2-yl)piperazine-1-carboxamide
CID 126780709
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
(4-ethylphenyl)-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 56575190
4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile
CID 121162572
3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017762

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride (CID 10156226) is 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride is CCOc1ccnc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1.Cl.
What is the InChIKey of 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride?
The InChIKey is ICRVGMBAVISTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.ClH/c1-2-25-16-7-8-20-18(21-16)23-11-9-22(10-12-23)17(24)15-5-3-14(13-19)4-6-15;/h3-8H,2,9-12H2,1H3;1H.
What are the key properties of 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride?
4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride has a molecular weight of 373.84 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride is sourced from PubChem (CID 10156226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).