2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

C17H28N8 — CID 70734973

IUPAC2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
SMILESCCn1c(CN(C)C)nnc1C1CCN(c2nccc(NC)n2)CC1
InChIInChI=1S/C17H28N8/c1-5-25-15(12-23(3)4)21-22-16(25)13-7-10-24(11-8-13)17-19-9-6-14(18-2)20-17/h6,9,13H,5,7-8,10-12H2,1-4H3,(H,18,19,20)
InChIKeySRIDXKBGDNTLAD-UHFFFAOYSA-N
MW344.47 g/mol
LogP1.58
Rot. Bonds6

About 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine

2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 70734973) has the molecular formula C17H28N8 and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
PubChem CID70734973
Molecular FormulaC17H28N8
Molecular Weight344.47 g/mol
Exact Mass344.24
IUPAC Name2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
SMILESCCn1c(CN(C)C)nnc1C1CCN(c2nccc(NC)n2)CC1
InChIInChI=1S/C17H28N8/c1-5-25-15(12-23(3)4)21-22-16(25)13-7-10-24(11-8-13)17-19-9-6-14(18-2)20-17/h6,9,13H,5,7-8,10-12H2,1-4H3,(H,18,19,20)
InChIKeySRIDXKBGDNTLAD-UHFFFAOYSA-N
XLogP1.58
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?
The IUPAC name of 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine (CID 70734973) is 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is CCn1c(CN(C)C)nnc1C1CCN(c2nccc(NC)n2)CC1.
What is the InChIKey of 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?
The InChIKey is SRIDXKBGDNTLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8/c1-5-25-15(12-23(3)4)21-22-16(25)13-7-10-24(11-8-13)17-19-9-6-14(18-2)20-17/h6,9,13H,5,7-8,10-12H2,1-4H3,(H,18,19,20).
What are the key properties of 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine?
2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 344.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 70734973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).