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

C23H23N7O — CID 44590194

IUPAC5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIInChI=1S/C23H23N7O/c1-15-4-2-3-5-19(15)27-20-18(22-30-29-21(31-22)17-6-7-17)14-26-23(28-20)25-13-10-16-8-11-24-12-9-16/h2-5,8-9,11-12,14,17H,6-7,10,13H2,1H3,(H2,25,26,27,28)
InChIKeyBJFASQXKPBGWNL-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.51
Rot. Bonds8

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

5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44590194) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID44590194
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIInChI=1S/C23H23N7O/c1-15-4-2-3-5-19(15)27-20-18(22-30-29-21(31-22)17-6-7-17)14-26-23(28-20)25-13-10-16-8-11-24-12-9-16/h2-5,8-9,11-12,14,17H,6-7,10,13H2,1H3,(H2,25,26,27,28)
InChIKeyBJFASQXKPBGWNL-UHFFFAOYSA-N
XLogP4.51
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 44590194) is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is Cc1ccccc1Nc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1.
What is the InChIKey of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is BJFASQXKPBGWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-15-4-2-3-5-19(15)27-20-18(22-30-29-21(31-22)17-6-7-17)14-26-23(28-20)25-13-10-16-8-11-24-12-9-16/h2-5,8-9,11-12,14,17H,6-7,10,13H2,1H3,(H2,25,26,27,28).
What are the key properties of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 413.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(2-methylphenyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44590194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).