2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine

C21H26N6O — CID 70735945

IUPAC2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine
SMILESCOCc1ncc(CN2CCC(Cc3nncn3-c3ccccc3)CC2)cn1
InChIInChI=1S/C21H26N6O/c1-28-15-20-22-12-18(13-23-20)14-26-9-7-17(8-10-26)11-21-25-24-16-27(21)19-5-3-2-4-6-19/h2-6,12-13,16-17H,7-11,14-15H2,1H3
InChIKeyLCHIOUJNIXPSPB-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.66
Rot. Bonds7

About 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine

2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine (PubChem CID 70735945) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine
PubChem CID70735945
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine
SMILESCOCc1ncc(CN2CCC(Cc3nncn3-c3ccccc3)CC2)cn1
InChIInChI=1S/C21H26N6O/c1-28-15-20-22-12-18(13-23-20)14-26-9-7-17(8-10-26)11-21-25-24-16-27(21)19-5-3-2-4-6-19/h2-6,12-13,16-17H,7-11,14-15H2,1H3
InChIKeyLCHIOUJNIXPSPB-UHFFFAOYSA-N
XLogP2.66
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine (CID 70735945) is 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine is COCc1ncc(CN2CCC(Cc3nncn3-c3ccccc3)CC2)cn1.
What is the InChIKey of 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine?
The InChIKey is LCHIOUJNIXPSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-28-15-20-22-12-18(13-23-20)14-26-9-7-17(8-10-26)11-21-25-24-16-27(21)19-5-3-2-4-6-19/h2-6,12-13,16-17H,7-11,14-15H2,1H3.
What are the key properties of 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine?
2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine has a molecular weight of 378.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-5-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 70735945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).