3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride

C17H22ClN5O — CID 71298577

IUPAC3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCNC2)n1.Cl
InChIInChI=1S/C17H21N5O.ClH/c1-22(2)17-20-10-14(15(21-17)13-6-7-19-9-13)11-4-3-5-12(8-11)16(18)23;/h3-5,8,10,13,19H,6-7,9H2,1-2H3,(H2,18,23);1H
InChIKeyICDABSBJEYJLRU-UHFFFAOYSA-N
MW347.85 g/mol
LogP1.81
Rot. Bonds4

About 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride

3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride (PubChem CID 71298577) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride
PubChem CID71298577
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCNC2)n1.Cl
InChIInChI=1S/C17H21N5O.ClH/c1-22(2)17-20-10-14(15(21-17)13-6-7-19-9-13)11-4-3-5-12(8-11)16(18)23;/h3-5,8,10,13,19H,6-7,9H2,1-2H3,(H2,18,23);1H
InChIKeyICDABSBJEYJLRU-UHFFFAOYSA-N
XLogP1.81
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride?
The IUPAC name of 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride (CID 71298577) is 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride is CN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCNC2)n1.Cl.
What is the InChIKey of 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride?
The InChIKey is ICDABSBJEYJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.ClH/c1-22(2)17-20-10-14(15(21-17)13-6-7-19-9-13)11-4-3-5-12(8-11)16(18)23;/h3-5,8,10,13,19H,6-7,9H2,1-2H3,(H2,18,23);1H.
What are the key properties of 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride?
3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride has a molecular weight of 347.85 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-4-pyrrolidin-3-ylpyrimidin-5-yl]benzamide;hydrochloride is sourced from PubChem (CID 71298577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).