(2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol

C16H19N3O2 — CID 97470410

IUPAC(2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol
SMILESCOc1cc(N2CC[C@H](O)[C@@H]2Cc2ccccc2)ncn1
InChIInChI=1S/C16H19N3O2/c1-21-16-10-15(17-11-18-16)19-8-7-14(20)13(19)9-12-5-3-2-4-6-12/h2-6,10-11,13-14,20H,7-9H2,1H3/t13-,14-/m0/s1
InChIKeyDIYVYSKYYTXQCE-KBPBESRZSA-N
MW285.35 g/mol
LogP1.67
Rot. Bonds4

About (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol

(2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol (PubChem CID 97470410) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol
PubChem CID97470410
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol
SMILESCOc1cc(N2CC[C@H](O)[C@@H]2Cc2ccccc2)ncn1
InChIInChI=1S/C16H19N3O2/c1-21-16-10-15(17-11-18-16)19-8-7-14(20)13(19)9-12-5-3-2-4-6-12/h2-6,10-11,13-14,20H,7-9H2,1H3/t13-,14-/m0/s1
InChIKeyDIYVYSKYYTXQCE-KBPBESRZSA-N
XLogP1.67
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol?
The IUPAC name of (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol (CID 97470410) is (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol is COc1cc(N2CC[C@H](O)[C@@H]2Cc2ccccc2)ncn1.
What is the InChIKey of (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol?
The InChIKey is DIYVYSKYYTXQCE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-21-16-10-15(17-11-18-16)19-8-7-14(20)13(19)9-12-5-3-2-4-6-12/h2-6,10-11,13-14,20H,7-9H2,1H3/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol?
(2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol has a molecular weight of 285.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 97470410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).