6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine

C19H22N6O2 — CID 22541569

IUPAC6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(Nc3ccncc3)c2N)cc1OC
InChIInChI=1S/C19H22N6O2/c1-26-15-4-3-13(11-16(15)27-2)5-10-22-18-17(20)19(24-12-23-18)25-14-6-8-21-9-7-14/h3-4,6-9,11-12H,5,10,20H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyBYEXEONUNQWGOA-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.87
Rot. Bonds8

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

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine (PubChem CID 22541569) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
PubChem CID22541569
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(Nc3ccncc3)c2N)cc1OC
InChIInChI=1S/C19H22N6O2/c1-26-15-4-3-13(11-16(15)27-2)5-10-22-18-17(20)19(24-12-23-18)25-14-6-8-21-9-7-14/h3-4,6-9,11-12H,5,10,20H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyBYEXEONUNQWGOA-UHFFFAOYSA-N
XLogP2.87
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541596
ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 22541770
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541781
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
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 22541782
4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539473
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-2,3-diamine;hydrochloride
CID 71627680

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine (CID 22541569) is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine is COc1ccc(CCNc2ncnc(Nc3ccncc3)c2N)cc1OC.
What is the InChIKey of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine?
The InChIKey is BYEXEONUNQWGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-26-15-4-3-13(11-16(15)27-2)5-10-22-18-17(20)19(24-12-23-18)25-14-6-8-21-9-7-14/h3-4,6-9,11-12H,5,10,20H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine?
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine has a molecular weight of 366.43 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).