2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine

C18H28N8 — CID 70779369

IUPAC2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(c2nccc(N)n2)CC1
InChIInChI=1S/C18H28N8/c1-24-16(13-25-9-3-2-4-10-25)22-23-17(24)14-6-11-26(12-7-14)18-20-8-5-15(19)21-18/h5,8,14H,2-4,6-7,9-13H2,1H3,(H2,19,20,21)
InChIKeyPZZZOYYUOSUSBU-UHFFFAOYSA-N
MW356.48 g/mol
LogP1.56
Rot. Bonds4

About 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine

2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 70779369) has the molecular formula C18H28N8 and a molecular weight of 356.48 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID70779369
Molecular FormulaC18H28N8
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC Name2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1c(CN2CCCCC2)nnc1C1CCN(c2nccc(N)n2)CC1
InChIInChI=1S/C18H28N8/c1-24-16(13-25-9-3-2-4-10-25)22-23-17(24)14-6-11-26(12-7-14)18-20-8-5-15(19)21-18/h5,8,14H,2-4,6-7,9-13H2,1H3,(H2,19,20,21)
InChIKeyPZZZOYYUOSUSBU-UHFFFAOYSA-N
XLogP1.56
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (CID 70779369) is 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is Cn1c(CN2CCCCC2)nnc1C1CCN(c2nccc(N)n2)CC1.
What is the InChIKey of 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is PZZZOYYUOSUSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8/c1-24-16(13-25-9-3-2-4-10-25)22-23-17(24)14-6-11-26(12-7-14)18-20-8-5-15(19)21-18/h5,8,14H,2-4,6-7,9-13H2,1H3,(H2,19,20,21).
What are the key properties of 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 356.48 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 70779369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).