(3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol

C21H27N3O2 — CID 129482911

IUPAC(3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1c1ccnc(Cc2ccccc2)n1
InChIInChI=1S/C21H27N3O2/c1-21(25)10-13-26-15-17(21)18-8-5-12-24(18)20-9-11-22-19(23-20)14-16-6-3-2-4-7-16/h2-4,6-7,9,11,17-18,25H,5,8,10,12-15H2,1H3/t17-,18-,21-/m0/s1
InChIKeyLPPSEIRBEYPBDQ-WFXMLNOXSA-N
MW353.47 g/mol
LogP2.82
Rot. Bonds4

About (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol

(3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 129482911) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID129482911
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1c1ccnc(Cc2ccccc2)n1
InChIInChI=1S/C21H27N3O2/c1-21(25)10-13-26-15-17(21)18-8-5-12-24(18)20-9-11-22-19(23-20)14-16-6-3-2-4-7-16/h2-4,6-7,9,11,17-18,25H,5,8,10,12-15H2,1H3/t17-,18-,21-/m0/s1
InChIKeyLPPSEIRBEYPBDQ-WFXMLNOXSA-N
XLogP2.82
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 129482911) is (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol is C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1c1ccnc(Cc2ccccc2)n1.
What is the InChIKey of (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is LPPSEIRBEYPBDQ-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(25)10-13-26-15-17(21)18-8-5-12-24(18)20-9-11-22-19(23-20)14-16-6-3-2-4-7-16/h2-4,6-7,9,11,17-18,25H,5,8,10,12-15H2,1H3/t17-,18-,21-/m0/s1.
What are the key properties of (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
(3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 353.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2S)-1-(2-benzylpyrimidin-4-yl)pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 129482911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).