4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine

C16H25N7O — CID 86816156

IUPAC4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCN(Cc3nc(CC)n[nH]3)CC2)n1
InChIInChI=1S/C16H25N7O/c1-4-13-18-14(21-20-13)11-22-6-8-23(9-7-22)16-17-12(3)10-15(19-16)24-5-2/h10H,4-9,11H2,1-3H3,(H,18,20,21)
InChIKeyVPORSSYRXQNNTD-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.19
Rot. Bonds6

About 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine

4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine (PubChem CID 86816156) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine
PubChem CID86816156
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCN(Cc3nc(CC)n[nH]3)CC2)n1
InChIInChI=1S/C16H25N7O/c1-4-13-18-14(21-20-13)11-22-6-8-23(9-7-22)16-17-12(3)10-15(19-16)24-5-2/h10H,4-9,11H2,1-3H3,(H,18,20,21)
InChIKeyVPORSSYRXQNNTD-UHFFFAOYSA-N
XLogP1.19
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine?
The IUPAC name of 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine (CID 86816156) is 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine is CCOc1cc(C)nc(N2CCN(Cc3nc(CC)n[nH]3)CC2)n1.
What is the InChIKey of 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine?
The InChIKey is VPORSSYRXQNNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-4-13-18-14(21-20-13)11-22-6-8-23(9-7-22)16-17-12(3)10-15(19-16)24-5-2/h10H,4-9,11H2,1-3H3,(H,18,20,21).
What are the key properties of 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine?
4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine has a molecular weight of 331.42 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 86816156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).