5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine

C21H19N5O4 — CID 91892579

IUPAC5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(Nc2ncncc2-c2nc(-c3ccccc3)no2)cc(OC)c1OC
InChIInChI=1S/C21H19N5O4/c1-27-16-9-14(10-17(28-2)18(16)29-3)24-20-15(11-22-12-23-20)21-25-19(26-30-21)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23,24)
InChIKeyQNGKCVTXSQOTOV-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.96
Rot. Bonds7

About 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine

5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine (PubChem CID 91892579) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
PubChem CID91892579
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(Nc2ncncc2-c2nc(-c3ccccc3)no2)cc(OC)c1OC
InChIInChI=1S/C21H19N5O4/c1-27-16-9-14(10-17(28-2)18(16)29-3)24-20-15(11-22-12-23-20)21-25-19(26-30-21)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23,24)
InChIKeyQNGKCVTXSQOTOV-UHFFFAOYSA-N
XLogP3.96
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-methoxyethyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
CID 91624198
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
N-(3-chlorophenyl)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-4-amine
CID 175582670
4-phenyl-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536125
(3-phenyl-1,2,4-oxadiazol-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 127036065
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
CID 91892570
5-phenyl-N-(3,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 26470392
3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 39041216
4-chloro-6-phenyl-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536108
4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 54391138
3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 21357839
3-(3-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 20952768

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine (CID 91892579) is 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine is COc1cc(Nc2ncncc2-c2nc(-c3ccccc3)no2)cc(OC)c1OC.
What is the InChIKey of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
The InChIKey is QNGKCVTXSQOTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-27-16-9-14(10-17(28-2)18(16)29-3)24-20-15(11-22-12-23-20)21-25-19(26-30-21)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23,24).
What are the key properties of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine?
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine has a molecular weight of 405.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 91892579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).