2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride

C19H23ClN6O2 — CID 10157982

IUPAC2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride
SMILESCCCCOc1ccnc(N2CCN(C(=O)c3ncccc3C#N)CC2)n1.Cl
InChIInChI=1S/C19H22N6O2.ClH/c1-2-3-13-27-16-6-8-22-19(23-16)25-11-9-24(10-12-25)18(26)17-15(14-20)5-4-7-21-17;/h4-8H,2-3,9-13H2,1H3;1H
InChIKeyOWTVVODVPRIICO-UHFFFAOYSA-N
MW402.89 g/mol
LogP2.31
Rot. Bonds6

About 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride

2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride (PubChem CID 10157982) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride
PubChem CID10157982
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride
SMILESCCCCOc1ccnc(N2CCN(C(=O)c3ncccc3C#N)CC2)n1.Cl
InChIInChI=1S/C19H22N6O2.ClH/c1-2-3-13-27-16-6-8-22-19(23-16)25-11-9-24(10-12-25)18(26)17-15(14-20)5-4-7-21-17;/h4-8H,2-3,9-13H2,1H3;1H
InChIKeyOWTVVODVPRIICO-UHFFFAOYSA-N
XLogP2.31
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10269857
4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10156226
2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 99164422
2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde
CID 87801234
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-(1-propylindol-2-yl)methanone
CID 86818532
(3-bromo-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 107517750
(3-amino-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 104740881
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 56815321
(4-ethylphenyl)-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 56575190
(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55329457

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride (CID 10157982) is 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride is CCCCOc1ccnc(N2CCN(C(=O)c3ncccc3C#N)CC2)n1.Cl.
What is the InChIKey of 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride?
The InChIKey is OWTVVODVPRIICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2.ClH/c1-2-3-13-27-16-6-8-22-19(23-16)25-11-9-24(10-12-25)18(26)17-15(14-20)5-4-7-21-17;/h4-8H,2-3,9-13H2,1H3;1H.
What are the key properties of 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride?
2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride has a molecular weight of 402.89 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 10157982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).