(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C13H17N5O2 — CID 135110745

IUPAC(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3nccc(N)n3)C[C@H]2O)on1
InChIInChI=1S/C13H17N5O2/c1-8-4-10(20-17-8)5-9-6-18(7-11(9)19)13-15-3-2-12(14)16-13/h2-4,9,11,19H,5-7H2,1H3,(H2,14,15,16)/t9-,11-/m1/s1
InChIKeyPGPZFKTYCXMVMP-MWLCHTKSSA-N
MW275.31 g/mol
LogP0.40
Rot. Bonds3

About (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 135110745) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID135110745
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3nccc(N)n3)C[C@H]2O)on1
InChIInChI=1S/C13H17N5O2/c1-8-4-10(20-17-8)5-9-6-18(7-11(9)19)13-15-3-2-12(14)16-13/h2-4,9,11,19H,5-7H2,1H3,(H2,14,15,16)/t9-,11-/m1/s1
InChIKeyPGPZFKTYCXMVMP-MWLCHTKSSA-N
XLogP0.40
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 135110745) is (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(c3nccc(N)n3)C[C@H]2O)on1.
What is the InChIKey of (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is PGPZFKTYCXMVMP-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8-4-10(20-17-8)5-9-6-18(7-11(9)19)13-15-3-2-12(14)16-13/h2-4,9,11,19H,5-7H2,1H3,(H2,14,15,16)/t9-,11-/m1/s1.
What are the key properties of (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 275.31 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-aminopyrimidin-2-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 135110745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).