3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide

C24H24FN5O3 — CID 20863547

IUPAC3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
SMILESCOc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4ccc(F)cc4)c(C)n3n2)c1
InChIInChI=1S/C24H24FN5O3/c1-14-21(9-10-22(31)27-18-7-5-17(25)6-8-18)15(2)30-24(26-14)28-23(29-30)16-11-19(32-3)13-20(12-16)33-4/h5-8,11-13H,9-10H2,1-4H3,(H,27,31)
InChIKeyZPITZZXOSUULEM-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.14
Rot. Bonds7

About 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide

3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 20863547) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
PubChem CID20863547
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
SMILESCOc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4ccc(F)cc4)c(C)n3n2)c1
InChIInChI=1S/C24H24FN5O3/c1-14-21(9-10-22(31)27-18-7-5-17(25)6-8-18)15(2)30-24(26-14)28-23(29-30)16-11-19(32-3)13-20(12-16)33-4/h5-8,11-13H,9-10H2,1-4H3,(H,27,31)
InChIKeyZPITZZXOSUULEM-UHFFFAOYSA-N
XLogP4.14
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 20863546
N-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 50750197
N-[2-(diethylamino)ethyl]-3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863581
3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 20863572
N-(4-methylphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863583
2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)acetamide
CID 50750206
2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 50750226
N-[4-(difluoromethoxy)phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 8777923
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(6-methoxy-3-pyridinyl)propanamide
CID 26737067
[2-(4-fluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030414
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 17476485
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 42370444

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide (CID 20863547) is 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide is COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4ccc(F)cc4)c(C)n3n2)c1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is ZPITZZXOSUULEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-14-21(9-10-22(31)27-18-7-5-17(25)6-8-18)15(2)30-24(26-14)28-23(29-30)16-11-19(32-3)13-20(12-16)33-4/h5-8,11-13H,9-10H2,1-4H3,(H,27,31).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide?
3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 449.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 20863547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).