4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile

C18H18N4O2 — CID 121162572

IUPAC4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile
SMILESCc1nccc(OC2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C18H18N4O2/c1-13-20-9-6-17(21-13)24-16-7-10-22(11-8-16)18(23)15-4-2-14(12-19)3-5-15/h2-6,9,16H,7-8,10-11H2,1H3
InChIKeyNMMOAXMJCDVPTH-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.34
Rot. Bonds3

About 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile

4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile (PubChem CID 121162572) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile
PubChem CID121162572
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile
SMILESCc1nccc(OC2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C18H18N4O2/c1-13-20-9-6-17(21-13)24-16-7-10-22(11-8-16)18(23)15-4-2-14(12-19)3-5-15/h2-6,9,16H,7-8,10-11H2,1H3
InChIKeyNMMOAXMJCDVPTH-UHFFFAOYSA-N
XLogP2.34
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162620
[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121162565
(3,5-dimethoxyphenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162428
(3-fluoro-4-methylphenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162658
5-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]pyran-2-one
CID 121162543
(3-methylphenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162413
[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 121162695
4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100627350
[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-naphthalen-1-ylmethanone
CID 121162462
1-[4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 121162378
2-methoxy-1-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121162400
4-[(3R)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100631894

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile (CID 121162572) is 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile is Cc1nccc(OC2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1.
What is the InChIKey of 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile?
The InChIKey is NMMOAXMJCDVPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-13-20-9-6-17(21-13)24-16-7-10-22(11-8-16)18(23)15-4-2-14(12-19)3-5-15/h2-6,9,16H,7-8,10-11H2,1H3.
What are the key properties of 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile?
4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 121162572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).