4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine

C22H27N5O2 — CID 22539473

IUPAC4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(N(C)Cc3ccccc3)c2N)cc1OC
InChIInChI=1S/C22H27N5O2/c1-27(14-17-7-5-4-6-8-17)22-20(23)21(25-15-26-22)24-12-11-16-9-10-18(28-2)19(13-16)29-3/h4-10,13,15H,11-12,14,23H2,1-3H3,(H,24,25,26)
InChIKeyMNOPFQQAOBWGOW-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.37
Rot. Bonds9

About 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine

4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine (PubChem CID 22539473) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine
PubChem CID22539473
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(N(C)Cc3ccccc3)c2N)cc1OC
InChIInChI=1S/C22H27N5O2/c1-27(14-17-7-5-4-6-8-17)22-20(23)21(25-15-26-22)24-12-11-16-9-10-18(28-2)19(13-16)29-3/h4-10,13,15H,11-12,14,23H2,1-3H3,(H,24,25,26)
InChIKeyMNOPFQQAOBWGOW-UHFFFAOYSA-N
XLogP3.37
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541569
ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 22541770
4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541596
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22541609
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 22541782
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541759
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 22539498

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine (CID 22539473) is 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine is COc1ccc(CCNc2ncnc(N(C)Cc3ccccc3)c2N)cc1OC.
What is the InChIKey of 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine?
The InChIKey is MNOPFQQAOBWGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-27(14-17-7-5-4-6-8-17)22-20(23)21(25-15-26-22)24-12-11-16-9-10-18(28-2)19(13-16)29-3/h4-10,13,15H,11-12,14,23H2,1-3H3,(H,24,25,26).
What are the key properties of 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine?
4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine has a molecular weight of 393.49 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22539473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).