5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine

C21H20N8O — CID 44589597

IUPAC5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine
SMILESc1ccc(Nc2nc(NCCc3ccncn3)ncc2-c2nnc(C3CC3)o2)cc1
InChIInChI=1S/C21H20N8O/c1-2-4-16(5-3-1)26-18-17(20-29-28-19(30-20)14-6-7-14)12-24-21(27-18)23-11-9-15-8-10-22-13-25-15/h1-5,8,10,12-14H,6-7,9,11H2,(H2,23,24,26,27)
InChIKeySKBMWRFTXAHSQY-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.59
Rot. Bonds8

About 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine

5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44589597) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID44589597
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine
SMILESc1ccc(Nc2nc(NCCc3ccncn3)ncc2-c2nnc(C3CC3)o2)cc1
InChIInChI=1S/C21H20N8O/c1-2-4-16(5-3-1)26-18-17(20-29-28-19(30-20)14-6-7-14)12-24-21(27-18)23-11-9-15-8-10-22-13-25-15/h1-5,8,10,12-14H,6-7,9,11H2,(H2,23,24,26,27)
InChIKeySKBMWRFTXAHSQY-UHFFFAOYSA-N
XLogP3.59
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine (CID 44589597) is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine is c1ccc(Nc2nc(NCCc3ccncn3)ncc2-c2nnc(C3CC3)o2)cc1.
What is the InChIKey of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is SKBMWRFTXAHSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-2-4-16(5-3-1)26-18-17(20-29-28-19(30-20)14-6-7-14)12-24-21(27-18)23-11-9-15-8-10-22-13-25-15/h1-5,8,10,12-14H,6-7,9,11H2,(H2,23,24,26,27).
What are the key properties of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine?
5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 400.45 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44589597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).