3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide

C17H20N4O2 — CID 95816045

IUPAC3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2nccc([C@@H]3CCCN3CCO)n2)c1
InChIInChI=1S/C17H20N4O2/c18-16(23)12-3-1-4-13(11-12)17-19-7-6-14(20-17)15-5-2-8-21(15)9-10-22/h1,3-4,6-7,11,15,22H,2,5,8-10H2,(H2,18,23)/t15-/m0/s1
InChIKeyDUIRQDLLRMISAS-HNNXBMFYSA-N
MW312.37 g/mol
LogP1.37
Rot. Bonds5

About 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide

3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide (PubChem CID 95816045) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide
PubChem CID95816045
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2nccc([C@@H]3CCCN3CCO)n2)c1
InChIInChI=1S/C17H20N4O2/c18-16(23)12-3-1-4-13(11-12)17-19-7-6-14(20-17)15-5-2-8-21(15)9-10-22/h1,3-4,6-7,11,15,22H,2,5,8-10H2,(H2,18,23)/t15-/m0/s1
InChIKeyDUIRQDLLRMISAS-HNNXBMFYSA-N
XLogP1.37
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide?
The IUPAC name of 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide (CID 95816045) is 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide is NC(=O)c1cccc(-c2nccc([C@@H]3CCCN3CCO)n2)c1.
What is the InChIKey of 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide?
The InChIKey is DUIRQDLLRMISAS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O2/c18-16(23)12-3-1-4-13(11-12)17-19-7-6-14(20-17)15-5-2-8-21(15)9-10-22/h1,3-4,6-7,11,15,22H,2,5,8-10H2,(H2,18,23)/t15-/m0/s1.
What are the key properties of 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide?
3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide has a molecular weight of 312.37 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 95816045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).