4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

C16H25N7O — CID 50979222

IUPAC4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
SMILESCC(C)c1nc(CCN(C)c2cc(N)nc(N3CCCC3)n2)no1
InChIInChI=1S/C16H25N7O/c1-11(2)15-19-13(21-24-15)6-9-22(3)14-10-12(17)18-16(20-14)23-7-4-5-8-23/h10-11H,4-9H2,1-3H3,(H2,17,18,20)
InChIKeyVROQBUXINJQQBP-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.84
Rot. Bonds6

About 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine (PubChem CID 50979222) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
PubChem CID50979222
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
SMILESCC(C)c1nc(CCN(C)c2cc(N)nc(N3CCCC3)n2)no1
InChIInChI=1S/C16H25N7O/c1-11(2)15-19-13(21-24-15)6-9-22(3)14-10-12(17)18-16(20-14)23-7-4-5-8-23/h10-11H,4-9H2,1-3H3,(H2,17,18,20)
InChIKeyVROQBUXINJQQBP-UHFFFAOYSA-N
XLogP1.84
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine (CID 50979222) is 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine is CC(C)c1nc(CCN(C)c2cc(N)nc(N3CCCC3)n2)no1.
What is the InChIKey of 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
The InChIKey is VROQBUXINJQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-11(2)15-19-13(21-24-15)6-9-22(3)14-10-12(17)18-16(20-14)23-7-4-5-8-23/h10-11H,4-9H2,1-3H3,(H2,17,18,20).
What are the key properties of 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine?
4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine has a molecular weight of 331.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 50979222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).