4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine

C21H23FN4O2 — CID 112920702

IUPAC4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2cc(C)nc(NCCc3ccccc3F)n2)c1
InChIInChI=1S/C21H23FN4O2/c1-14-12-20(25-18-13-16(27-2)8-9-19(18)28-3)26-21(24-14)23-11-10-15-6-4-5-7-17(15)22/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyXSJSZOXSBUSYNR-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.34
Rot. Bonds8

About 4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine

4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112920702) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112920702
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2cc(C)nc(NCCc3ccccc3F)n2)c1
InChIInChI=1S/C21H23FN4O2/c1-14-12-20(25-18-13-16(27-2)8-9-19(18)28-3)26-21(24-14)23-11-10-15-6-4-5-7-17(15)22/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
InChIKeyXSJSZOXSBUSYNR-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

4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894629
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920901
4-N-(5-chloro-2-methoxyphenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921076
4-N-(2,5-dimethoxyphenyl)-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929390
2-N-(2,6-difluorophenyl)-4-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112931156
4-N-(2,5-dimethoxyphenyl)-6-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872394
4-N-(2,5-dimethoxyphenyl)-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908787
2-N-[(2-fluorophenyl)methyl]-4-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112917419
4-N-(2-chlorophenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921067
4-N-(5-chloro-2-methoxyphenyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918369
4-N-(4-chlorophenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920686
2-N-[2-(2-methoxyphenyl)ethyl]-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112921043

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112920702) is 4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(OC)c(Nc2cc(C)nc(NCCc3ccccc3F)n2)c1.
What is the InChIKey of 4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is XSJSZOXSBUSYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-14-12-20(25-18-13-16(27-2)8-9-19(18)28-3)26-21(24-14)23-11-10-15-6-4-5-7-17(15)22/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-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-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112920702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).