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

C21H24FN5O2 — CID 22541754

IUPAC6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NCc3ccc(F)cc3)c2N)cc1OC
InChIInChI=1S/C21H24FN5O2/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)
InChIKeyMGIILPVDUBBGLX-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.48
Rot. Bonds9

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

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 22541754) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID22541754
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NCc3ccc(F)cc3)c2N)cc1OC
InChIInChI=1S/C21H24FN5O2/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)
InChIKeyMGIILPVDUBBGLX-UHFFFAOYSA-N
XLogP3.48
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.48
H-Bond Donors ≤ 53
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-[(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-4,6-diamine
CID 112859723
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22541708
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 2009604
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
N-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine
CID 1474879
4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539473

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine (CID 22541754) is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine is COc1ccc(CCNc2ncnc(NCc3ccc(F)cc3)c2N)cc1OC.
What is the InChIKey of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is MGIILPVDUBBGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/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 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine?
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 397.45 g/mol, XLogP of 3.48, 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-fluorophenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).