(3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol

C15H22N6O2 — CID 129341763

IUPAC(3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCCN(Cc1nnc(C)o1)[C@H]1CN(c2nccc(C)n2)C[C@H]1O
InChIInChI=1S/C15H22N6O2/c1-4-20(9-14-19-18-11(3)23-14)12-7-21(8-13(12)22)15-16-6-5-10(2)17-15/h5-6,12-13,22H,4,7-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyRUZZXMROIFUUDG-QWHCGFSZSA-N
MW318.38 g/mol
LogP0.55
Rot. Bonds5

About (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol

(3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol (PubChem CID 129341763) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol
PubChem CID129341763
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name(3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCCN(Cc1nnc(C)o1)[C@H]1CN(c2nccc(C)n2)C[C@H]1O
InChIInChI=1S/C15H22N6O2/c1-4-20(9-14-19-18-11(3)23-14)12-7-21(8-13(12)22)15-16-6-5-10(2)17-15/h5-6,12-13,22H,4,7-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyRUZZXMROIFUUDG-QWHCGFSZSA-N
XLogP0.55
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol (CID 129341763) is (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol is CCN(Cc1nnc(C)o1)[C@H]1CN(c2nccc(C)n2)C[C@H]1O.
What is the InChIKey of (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol?
The InChIKey is RUZZXMROIFUUDG-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-4-20(9-14-19-18-11(3)23-14)12-7-21(8-13(12)22)15-16-6-5-10(2)17-15/h5-6,12-13,22H,4,7-9H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol?
(3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol has a molecular weight of 318.38 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129341763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).