3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide

C26H33N5O3 — CID 58103381

IUPAC3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCOc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCCN(C)C)c3)n2)cc1OC
InChIInChI=1S/C26H33N5O3/c1-31(2)16-6-13-27-25(32)21-8-5-7-20(18-21)22-12-15-29-26(30-22)28-14-11-19-9-10-23(33-3)24(17-19)34-4/h5,7-10,12,15,17-18H,6,11,13-14,16H2,1-4H3,(H,27,32)(H,28,29,30)
InChIKeyXKGZUIVXQHEEIC-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.50
Rot. Bonds12

About 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 58103381) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
PubChem CID58103381
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCOc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCCN(C)C)c3)n2)cc1OC
InChIInChI=1S/C26H33N5O3/c1-31(2)16-6-13-27-25(32)21-8-5-7-20(18-21)22-12-15-29-26(30-22)28-14-11-19-9-10-23(33-3)24(17-19)34-4/h5,7-10,12,15,17-18H,6,11,13-14,16H2,1-4H3,(H,27,32)(H,28,29,30)
InChIKeyXKGZUIVXQHEEIC-UHFFFAOYSA-N
XLogP3.50
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one
CID 58103238
N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]pentanamide
CID 66859219
3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103516
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214457
N-[2-(diethylamino)ethyl]-3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzamide
CID 58103339
3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride
CID 66857509
tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate
CID 58603741
3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
CID 58103312
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307040

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide (CID 58103381) is 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide is COc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCCN(C)C)c3)n2)cc1OC.
What is the InChIKey of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is XKGZUIVXQHEEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-31(2)16-6-13-27-25(32)21-8-5-7-20(18-21)22-12-15-29-26(30-22)28-14-11-19-9-10-23(33-3)24(17-19)34-4/h5,7-10,12,15,17-18H,6,11,13-14,16H2,1-4H3,(H,27,32)(H,28,29,30).
What are the key properties of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide?
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 463.58 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 58103381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).