4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine

C18H25N9 — CID 72879860

IUPAC4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(c2cc(C)nc(N)n2)CC1
InChIInChI=1S/C18H25N9/c1-3-27-16(11-25-9-6-20-12-25)23-24-17(27)14-4-7-26(8-5-14)15-10-13(2)21-18(19)22-15/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3,(H2,19,21,22)
InChIKeyKNPHZECWDYILRW-UHFFFAOYSA-N
MW367.46 g/mol
LogP1.61
Rot. Bonds5

About 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine

4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 72879860) has the molecular formula C18H25N9 and a molecular weight of 367.46 g/mol. Its IUPAC name is 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine
PubChem CID72879860
Molecular FormulaC18H25N9
Molecular Weight367.46 g/mol
Exact Mass367.22
IUPAC Name4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(c2cc(C)nc(N)n2)CC1
InChIInChI=1S/C18H25N9/c1-3-27-16(11-25-9-6-20-12-25)23-24-17(27)14-4-7-26(8-5-14)15-10-13(2)21-18(19)22-15/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3,(H2,19,21,22)
InChIKeyKNPHZECWDYILRW-UHFFFAOYSA-N
XLogP1.61
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine (CID 72879860) is 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine is CCn1c(Cn2ccnc2)nnc1C1CCN(c2cc(C)nc(N)n2)CC1.
What is the InChIKey of 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is KNPHZECWDYILRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N9/c1-3-27-16(11-25-9-6-20-12-25)23-24-17(27)14-4-7-26(8-5-14)15-10-13(2)21-18(19)22-15/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3,(H2,19,21,22).
What are the key properties of 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine?
4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 367.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 72879860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).