4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine

C40H40N8O4 — CID 157491945

IUPAC4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCOc1ccc(OC)c(CCNc2nccc(-c3ccc(C#N)cc3)n2)c1.COc1ccc(OC)c(CCNc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C21H20N4O2.C19H20N4O2/c1-26-18-7-8-20(27-2)17(13-18)9-11-23-21-24-12-10-19(25-21)16-5-3-15(14-22)4-6-16;1-24-16-5-6-18(25-2)14(12-16)7-10-21-19-22-11-8-17(23-19)15-4-3-9-20-13-15/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,24,25);3-6,8-9,11-13H,7,10H2,1-2H3,(H,21,22,23)
InChIKeyBXJOTMYOOLRPCO-UHFFFAOYSA-N
MW696.81 g/mol
LogP6.90
Rot. Bonds14

About 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine

4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 157491945) has the molecular formula C40H40N8O4 and a molecular weight of 696.81 g/mol. Its IUPAC name is 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID157491945
Molecular FormulaC40H40N8O4
Molecular Weight696.81 g/mol
Exact Mass696.32
IUPAC Name4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCOc1ccc(OC)c(CCNc2nccc(-c3ccc(C#N)cc3)n2)c1.COc1ccc(OC)c(CCNc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C21H20N4O2.C19H20N4O2/c1-26-18-7-8-20(27-2)17(13-18)9-11-23-21-24-12-10-19(25-21)16-5-3-15(14-22)4-6-16;1-24-16-5-6-18(25-2)14(12-16)7-10-21-19-22-11-8-17(23-19)15-4-3-9-20-13-15/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,24,25);3-6,8-9,11-13H,7,10H2,1-2H3,(H,21,22,23)
InChIKeyBXJOTMYOOLRPCO-UHFFFAOYSA-N
XLogP6.90
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine 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-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide
CID 57227202
N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine
CID 133405983
4-(4-methoxyphenyl)-2-methyl-6-pyridin-3-ylpyrimidine
CID 177437339
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 71655715
N'-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 103278920
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112895118
4-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]phenyl]benzonitrile
CID 7627777
4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
CID 174551670
N-[5-[4-(4-methoxyphenyl)triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 102443864
N-[2-[2-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyridine-3-carboxamide
CID 110407840
4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 91534143

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 157491945) is 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine is COc1ccc(OC)c(CCNc2nccc(-c3ccc(C#N)cc3)n2)c1.COc1ccc(OC)c(CCNc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is BXJOTMYOOLRPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C19H20N4O2/c1-26-18-7-8-20(27-2)17(13-18)9-11-23-21-24-12-10-19(25-21)16-5-3-15(14-22)4-6-16;1-24-16-5-6-18(25-2)14(12-16)7-10-21-19-22-11-8-17(23-19)15-4-3-9-20-13-15/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,24,25);3-6,8-9,11-13H,7,10H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine?
4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 696.81 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 157491945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).