[3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

C18H23N5O2 — CID 139580306

IUPAC[3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCCC1(CO)CCN(C(=O)c2cnc(NCc3cccnc3)nc2)C1
InChIInChI=1S/C18H23N5O2/c1-2-18(13-24)5-7-23(12-18)16(25)15-10-21-17(22-11-15)20-9-14-4-3-6-19-8-14/h3-4,6,8,10-11,24H,2,5,7,9,12-13H2,1H3,(H,20,21,22)
InChIKeyDUULCXWZNKVWEL-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.72
Rot. Bonds6

About [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

[3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 139580306) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID139580306
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCCC1(CO)CCN(C(=O)c2cnc(NCc3cccnc3)nc2)C1
InChIInChI=1S/C18H23N5O2/c1-2-18(13-24)5-7-23(12-18)16(25)15-10-21-17(22-11-15)20-9-14-4-3-6-19-8-14/h3-4,6,8,10-11,24H,2,5,7,9,12-13H2,1H3,(H,20,21,22)
InChIKeyDUULCXWZNKVWEL-UHFFFAOYSA-N
XLogP1.72
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[2-(ethylamino)pyrimidin-5-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 72837169
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70787566
[2-(benzylamino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109253999
[2-(ethylamino)pyrimidin-5-yl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56898987
N-phenyl-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109258997
3-methyl-3-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 166233761
2-(pyridin-3-ylmethylamino)pyridine-4-carboxylic acid
CID 29037275
[4-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 72924697
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
CID 29024042
(2-chlorophenyl)-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
CID 134539198
(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 103756009
(3,3-diethylpyrrolidin-1-yl)-(3-hydrazinyl-4-pyridinyl)methanone
CID 105072328

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (CID 139580306) is [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is CCC1(CO)CCN(C(=O)c2cnc(NCc3cccnc3)nc2)C1.
What is the InChIKey of [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is DUULCXWZNKVWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-2-18(13-24)5-7-23(12-18)16(25)15-10-21-17(22-11-15)20-9-14-4-3-6-19-8-14/h3-4,6,8,10-11,24H,2,5,7,9,12-13H2,1H3,(H,20,21,22).
What are the key properties of [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
[3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 341.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).