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

C22H27N5O2 — CID 22541698

IUPAC6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NCc3ccc(C)cc3)c2N)cc1OC
InChIInChI=1S/C22H27N5O2/c1-15-4-6-17(7-5-15)13-25-22-20(23)21(26-14-27-22)24-11-10-16-8-9-18(28-2)19(12-16)29-3/h4-9,12,14H,10-11,13,23H2,1-3H3,(H2,24,25,26,27)
InChIKeySYYTWTHFLYQACC-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.65
Rot. Bonds9

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

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 22541698) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID22541698
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NCc3ccc(C)cc3)c2N)cc1OC
InChIInChI=1S/C22H27N5O2/c1-15-4-6-17(7-5-15)13-25-22-20(23)21(26-14-27-22)24-11-10-16-8-9-18(28-2)19(12-16)29-3/h4-9,12,14H,10-11,13,23H2,1-3H3,(H2,24,25,26,27)
InChIKeySYYTWTHFLYQACC-UHFFFAOYSA-N
XLogP3.65
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
4-N-[(4-methylphenyl)methyl]-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 19138067
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
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-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541759
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539473
ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 22541770
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 22541782

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine (CID 22541698) is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine is COc1ccc(CCNc2ncnc(NCc3ccc(C)cc3)c2N)cc1OC.
What is the InChIKey of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is SYYTWTHFLYQACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-4-6-17(7-5-15)13-25-22-20(23)21(26-14-27-22)24-11-10-16-8-9-18(28-2)19(12-16)29-3/h4-9,12,14H,10-11,13,23H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 393.49 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).