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

C17H18ClN5O2 — CID 10269857

IUPAC2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
SMILESCOc1ccnc(N2CCN(C(=O)c3ccccc3C#N)CC2)n1.Cl
InChIInChI=1S/C17H17N5O2.ClH/c1-24-15-6-7-19-17(20-15)22-10-8-21(9-11-22)16(23)14-5-3-2-4-13(14)12-18;/h2-7H,8-11H2,1H3;1H
InChIKeyIMRGEDBIVCWOTH-UHFFFAOYSA-N
MW359.82 g/mol
LogP1.74
Rot. Bonds3

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

2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride (PubChem CID 10269857) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
PubChem CID10269857
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
SMILESCOc1ccnc(N2CCN(C(=O)c3ccccc3C#N)CC2)n1.Cl
InChIInChI=1S/C17H17N5O2.ClH/c1-24-15-6-7-19-17(20-15)22-10-8-21(9-11-22)16(23)14-5-3-2-4-13(14)12-18;/h2-7H,8-11H2,1H3;1H
InChIKeyIMRGEDBIVCWOTH-UHFFFAOYSA-N
XLogP1.74
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 56815321
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride
CID 22617971
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 60550194
2-[4-(4-butoxypyrimidin-2-yl)piperazine-1-carbonyl]pyridine-3-carbonitrile;hydrochloride
CID 10157982
(3-fluorophenyl)-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 22617927
4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10156226
2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde
CID 87801234
[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133282779
[4-(4-propan-2-yloxypyrimidin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 22617926
(2S)-2-methoxy-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 95589754
5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 133285999
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56796895

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride (CID 10269857) is 2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride is COc1ccnc(N2CCN(C(=O)c3ccccc3C#N)CC2)n1.Cl.
What is the InChIKey of 2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride?
The InChIKey is IMRGEDBIVCWOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2.ClH/c1-24-15-6-7-19-17(20-15)22-10-8-21(9-11-22)16(23)14-5-3-2-4-13(14)12-18;/h2-7H,8-11H2,1H3;1H.
What are the key properties of 2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride?
2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride has a molecular weight of 359.82 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride is sourced from PubChem (CID 10269857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).