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

C19H22FN7O — CID 11660952

IUPAC5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESFCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIInChI=1S/C19H22FN7O/c20-7-1-8-22-16-15(18-27-26-17(28-18)14-2-3-14)12-24-19(25-16)23-11-6-13-4-9-21-10-5-13/h4-5,9-10,12,14H,1-3,6-8,11H2,(H2,22,23,24,25)
InChIKeyQBUOHSVQGWWPFA-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.23
Rot. Bonds10

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

5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 11660952) has the molecular formula C19H22FN7O and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID11660952
Molecular FormulaC19H22FN7O
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESFCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIInChI=1S/C19H22FN7O/c20-7-1-8-22-16-15(18-27-26-17(28-18)14-2-3-14)12-24-19(25-16)23-11-6-13-4-9-21-10-5-13/h4-5,9-10,12,14H,1-3,6-8,11H2,(H2,22,23,24,25)
InChIKeyQBUOHSVQGWWPFA-UHFFFAOYSA-N
XLogP3.23
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-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-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 11660952) is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-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-(3-fluoropropyl)-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-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is FCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1.
What is the InChIKey of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is QBUOHSVQGWWPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O/c20-7-1-8-22-16-15(18-27-26-17(28-18)14-2-3-14)12-24-19(25-16)23-11-6-13-4-9-21-10-5-13/h4-5,9-10,12,14H,1-3,6-8,11H2,(H2,22,23,24,25).
What are the key properties of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 383.43 g/mol, XLogP of 3.23, 10 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-(3-fluoropropyl)-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11660952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).