4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine

C21H24ClN5O2 — CID 22541701

IUPAC4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NCc3ccc(Cl)cc3)c2N)cc1OC
InChIInChI=1S/C21H24ClN5O2/c1-28-17-8-5-14(11-18(17)29-2)9-10-24-20-19(23)21(27-13-26-20)25-12-15-3-6-16(22)7-4-15/h3-8,11,13H,9-10,12,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyGSXQNCUKFZMSSV-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.00
Rot. Bonds9

About 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine

4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine (PubChem CID 22541701) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
PubChem CID22541701
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NCc3ccc(Cl)cc3)c2N)cc1OC
InChIInChI=1S/C21H24ClN5O2/c1-28-17-8-5-14(11-18(17)29-2)9-10-24-20-19(23)21(27-13-26-20)25-12-15-3-6-16(22)7-4-15/h3-8,11,13H,9-10,12,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyGSXQNCUKFZMSSV-UHFFFAOYSA-N
XLogP4.00
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine 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

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22541725
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541569
4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541596
1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 1315366
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20873343
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541781
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 118302959
4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine
CID 115468478
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541759

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine (CID 22541701) is 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine is COc1ccc(CCNc2ncnc(NCc3ccc(Cl)cc3)c2N)cc1OC.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
The InChIKey is GSXQNCUKFZMSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-28-17-8-5-14(11-18(17)29-2)9-10-24-20-19(23)21(27-13-26-20)25-12-15-3-6-16(22)7-4-15/h3-8,11,13H,9-10,12,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine?
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine has a molecular weight of 413.91 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).