2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile

C32H38N6O2 — CID 90241864

IUPAC2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile
SMILESCCOc1ccc(-c2nccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)n2)cc1CC#N
InChIInChI=1S/C32H38N6O2/c1-6-37-29(36-38(31(37)39)22-23-11-14-26(15-12-23)32(3,4)5)10-8-9-27-18-20-34-30(35-27)25-13-16-28(40-7-2)24(21-25)17-19-33/h11-16,18,20-21H,6-10,17,22H2,1-5H3
InChIKeyVMFSDXXFUCJWHZ-UHFFFAOYSA-N
MW538.70 g/mol
LogP5.51
Rot. Bonds11

About 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile

2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile (PubChem CID 90241864) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile
PubChem CID90241864
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC Name2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile
SMILESCCOc1ccc(-c2nccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)n2)cc1CC#N
InChIInChI=1S/C32H38N6O2/c1-6-37-29(36-38(31(37)39)22-23-11-14-26(15-12-23)32(3,4)5)10-8-9-27-18-20-34-30(35-27)25-13-16-28(40-7-2)24(21-25)17-19-33/h11-16,18,20-21H,6-10,17,22H2,1-5H3
InChIKeyVMFSDXXFUCJWHZ-UHFFFAOYSA-N
XLogP5.51
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile?
The IUPAC name of 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile (CID 90241864) is 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile?
The canonical SMILES for 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile is CCOc1ccc(-c2nccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)n2)cc1CC#N.
What is the InChIKey of 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile?
The InChIKey is VMFSDXXFUCJWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-6-37-29(36-38(31(37)39)22-23-11-14-26(15-12-23)32(3,4)5)10-8-9-27-18-20-34-30(35-27)25-13-16-28(40-7-2)24(21-25)17-19-33/h11-16,18,20-21H,6-10,17,22H2,1-5H3.
What are the key properties of 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile?
2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile has a molecular weight of 538.70 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]pyrimidin-2-yl]-2-ethoxyphenyl]acetonitrile is sourced from PubChem (CID 90241864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).