1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one

C27H34N4O3 — CID 58103238

IUPAC1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one
SMILESCOc1ccc(CCNc2nccc(-c3cccc(CC(=O)CCCN(C)C)c3)n2)cc1OC
InChIInChI=1S/C27H34N4O3/c1-31(2)16-6-9-23(32)18-21-7-5-8-22(17-21)24-13-15-29-27(30-24)28-14-12-20-10-11-25(33-3)26(19-20)34-4/h5,7-8,10-11,13,15,17,19H,6,9,12,14,16,18H2,1-4H3,(H,28,29,30)
InChIKeyGWHKHQIMSUTNHM-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.27
Rot. Bonds13

About 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one

1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one (PubChem CID 58103238) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one.

Molecular Properties

Compound Name1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one
PubChem CID58103238
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one
SMILESCOc1ccc(CCNc2nccc(-c3cccc(CC(=O)CCCN(C)C)c3)n2)cc1OC
InChIInChI=1S/C27H34N4O3/c1-31(2)16-6-9-23(32)18-21-7-5-8-22(17-21)24-13-15-29-27(30-24)28-14-12-20-10-11-25(33-3)26(19-20)34-4/h5,7-8,10-11,13,15,17,19H,6,9,12,14,16,18H2,1-4H3,(H,28,29,30)
InChIKeyGWHKHQIMSUTNHM-UHFFFAOYSA-N
XLogP4.27
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one 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

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]pentanamide
CID 66859219
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride
CID 66857509
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
N-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]-4-(dimethylamino)butanamide
CID 70804283
tert-butyl N-[3-[[3-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]propyl]carbamate
CID 58603741
4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112889425
2-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]-1-(1H-imidazol-2-yl)ethanone
CID 58103503
4-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]-3-oxobutanenitrile
CID 58103215
1-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 66872460
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889993

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one?
The IUPAC name of 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one (CID 58103238) is 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one.
What is the SMILES notation for 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one?
The canonical SMILES for 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one is COc1ccc(CCNc2nccc(-c3cccc(CC(=O)CCCN(C)C)c3)n2)cc1OC.
What is the InChIKey of 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one?
The InChIKey is GWHKHQIMSUTNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-31(2)16-6-9-23(32)18-21-7-5-8-22(17-21)24-13-15-29-27(30-24)28-14-12-20-10-11-25(33-3)26(19-20)34-4/h5,7-8,10-11,13,15,17,19H,6,9,12,14,16,18H2,1-4H3,(H,28,29,30).
What are the key properties of 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one?
1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one has a molecular weight of 462.59 g/mol, XLogP of 4.27, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one is sourced from PubChem (CID 58103238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).