4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine

C20H21N7 — CID 56870019

IUPAC4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine
SMILESCc1nc(Cc2ccc(-n3ccnc3-c3ccnc(C(C)C)n3)cc2)n[nH]1
InChIInChI=1S/C20H21N7/c1-13(2)19-21-9-8-17(24-19)20-22-10-11-27(20)16-6-4-15(5-7-16)12-18-23-14(3)25-26-18/h4-11,13H,12H2,1-3H3,(H,23,25,26)
InChIKeyQTYLPHNEDWCMIG-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.47
Rot. Bonds5

About 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine

4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine (PubChem CID 56870019) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine
PubChem CID56870019
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine
SMILESCc1nc(Cc2ccc(-n3ccnc3-c3ccnc(C(C)C)n3)cc2)n[nH]1
InChIInChI=1S/C20H21N7/c1-13(2)19-21-9-8-17(24-19)20-22-10-11-27(20)16-6-4-15(5-7-16)12-18-23-14(3)25-26-18/h4-11,13H,12H2,1-3H3,(H,23,25,26)
InChIKeyQTYLPHNEDWCMIG-UHFFFAOYSA-N
XLogP3.47
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine?
The IUPAC name of 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine (CID 56870019) is 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine is Cc1nc(Cc2ccc(-n3ccnc3-c3ccnc(C(C)C)n3)cc2)n[nH]1.
What is the InChIKey of 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine?
The InChIKey is QTYLPHNEDWCMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-13(2)19-21-9-8-17(24-19)20-22-10-11-27(20)16-6-4-15(5-7-16)12-18-23-14(3)25-26-18/h4-11,13H,12H2,1-3H3,(H,23,25,26).
What are the key properties of 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine?
4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine has a molecular weight of 359.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]imidazol-2-yl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 56870019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).