4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile

C19H23N5O — CID 118190340

IUPAC4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile
SMILESCOc1cc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)ncn1
InChIInChI=1S/C19H23N5O/c1-23(13-16-5-3-15(12-20)4-6-16)17-7-9-24(10-8-17)18-11-19(25-2)22-14-21-18/h3-6,11,14,17H,7-10,13H2,1-2H3
InChIKeyVEUXXZWECYYYLG-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.46
Rot. Bonds5

About 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile

4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile (PubChem CID 118190340) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile
PubChem CID118190340
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile
SMILESCOc1cc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)ncn1
InChIInChI=1S/C19H23N5O/c1-23(13-16-5-3-15(12-20)4-6-16)17-7-9-24(10-8-17)18-11-19(25-2)22-14-21-18/h3-6,11,14,17H,7-10,13H2,1-2H3
InChIKeyVEUXXZWECYYYLG-UHFFFAOYSA-N
XLogP2.46
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile (CID 118190340) is 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile is COc1cc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)ncn1.
What is the InChIKey of 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile?
The InChIKey is VEUXXZWECYYYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-23(13-16-5-3-15(12-20)4-6-16)17-7-9-24(10-8-17)18-11-19(25-2)22-14-21-18/h3-6,11,14,17H,7-10,13H2,1-2H3.
What are the key properties of 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile?
4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile has a molecular weight of 337.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 118190340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).