4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide

C26H31N5O — CID 92618063

IUPAC4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCCN(CCc3ccccc3)C2)n1
InChIInChI=1S/C26H31N5O/c1-30(2)26-28-17-23(20-10-12-21(13-11-20)25(27)32)24(29-26)22-9-6-15-31(18-22)16-14-19-7-4-3-5-8-19/h3-5,7-8,10-13,17,22H,6,9,14-16,18H2,1-2H3,(H2,27,32)/t22-/m0/s1
InChIKeyHTXJXUUZVBPTHA-QFIPXVFZSA-N
MW429.57 g/mol
LogP3.73
Rot. Bonds7

About 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide

4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide (PubChem CID 92618063) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
PubChem CID92618063
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCCN(CCc3ccccc3)C2)n1
InChIInChI=1S/C26H31N5O/c1-30(2)26-28-17-23(20-10-12-21(13-11-20)25(27)32)24(29-26)22-9-6-15-31(18-22)16-14-19-7-4-3-5-8-19/h3-5,7-8,10-13,17,22H,6,9,14-16,18H2,1-2H3,(H2,27,32)/t22-/m0/s1
InChIKeyHTXJXUUZVBPTHA-QFIPXVFZSA-N
XLogP3.73
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-amino-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 95806424
4-[2-(dimethylamino)-4-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidin-5-yl]benzamide
CID 92618065
4-[4-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92617488
4-[4-[1-(2-cyclopentylacetyl)piperidin-3-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 110266504
3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
CID 129360745
1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082
2-[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 110266436
2-[(3S)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 92615344
4-[4-[(2S)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92616635
4-[2-(dimethylamino)-4-[(2R)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
CID 92616642
[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 110266511
4-[2-(dimethylamino)-4-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
CID 92616119

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide?
The IUPAC name of 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide (CID 92618063) is 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide?
The canonical SMILES for 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide is CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCCN(CCc3ccccc3)C2)n1.
What is the InChIKey of 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide?
The InChIKey is HTXJXUUZVBPTHA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N5O/c1-30(2)26-28-17-23(20-10-12-21(13-11-20)25(27)32)24(29-26)22-9-6-15-31(18-22)16-14-19-7-4-3-5-8-19/h3-5,7-8,10-13,17,22H,6,9,14-16,18H2,1-2H3,(H2,27,32)/t22-/m0/s1.
What are the key properties of 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide?
4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide has a molecular weight of 429.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-4-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 92618063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).