N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine

C26H39N5 — CID 28697393

IUPACN-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine
SMILESCCN(Cc1cnc(-c2ccccc2C)nc1)CC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C26H39N5/c1-4-30(19-22-9-15-31(16-10-22)24-11-13-29(3)14-12-24)20-23-17-27-26(28-18-23)25-8-6-5-7-21(25)2/h5-8,17-18,22,24H,4,9-16,19-20H2,1-3H3
InChIKeyIXEOVVADVVUBJY-UHFFFAOYSA-N
MW421.63 g/mol
LogP4.08
Rot. Bonds7

About N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine

N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine (PubChem CID 28697393) has the molecular formula C26H39N5 and a molecular weight of 421.63 g/mol. Its IUPAC name is N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine
PubChem CID28697393
Molecular FormulaC26H39N5
Molecular Weight421.63 g/mol
Exact Mass421.32
IUPAC NameN-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine
SMILESCCN(Cc1cnc(-c2ccccc2C)nc1)CC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C26H39N5/c1-4-30(19-22-9-15-31(16-10-22)24-11-13-29(3)14-12-24)20-23-17-27-26(28-18-23)25-8-6-5-7-21(25)2/h5-8,17-18,22,24H,4,9-16,19-20H2,1-3H3
InChIKeyIXEOVVADVVUBJY-UHFFFAOYSA-N
XLogP4.08
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine (CID 28697393) is N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine is CCN(Cc1cnc(-c2ccccc2C)nc1)CC1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine?
The InChIKey is IXEOVVADVVUBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5/c1-4-30(19-22-9-15-31(16-10-22)24-11-13-29(3)14-12-24)20-23-17-27-26(28-18-23)25-8-6-5-7-21(25)2/h5-8,17-18,22,24H,4,9-16,19-20H2,1-3H3.
What are the key properties of N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine?
N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine has a molecular weight of 421.63 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 28697393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).