4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine

C21H23FN4O2 — CID 112922553

IUPAC4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2cc(C)nc(Nc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H23FN4O2/c1-14-12-20(26-21(24-14)25-17-7-5-16(22)6-8-17)23-11-10-15-4-9-18(27-2)19(13-15)28-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyAEATXOHIFKRBIS-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.34
Rot. Bonds8

About 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine

4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112922553) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112922553
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2cc(C)nc(Nc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H23FN4O2/c1-14-12-20(26-21(24-14)25-17-7-5-16(22)6-8-17)23-11-10-15-4-9-18(27-2)19(13-15)28-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyAEATXOHIFKRBIS-UHFFFAOYSA-N
XLogP4.34
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922555
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922586
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(2,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922544
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112926473
4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112920828
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(2,3-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922548
3-N-(3,4-dimethoxyphenyl)-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953717
4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920891
2-N-(4-chlorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112922750
2-N-(3-chlorophenyl)-4-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920785
4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920736
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine (CID 112922553) is 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine is COc1ccc(CCNc2cc(C)nc(Nc3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is AEATXOHIFKRBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-14-12-20(26-21(24-14)25-17-7-5-16(22)6-8-17)23-11-10-15-4-9-18(27-2)19(13-15)28-3/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine?
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 382.44 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112922553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).