6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine

C22H23F2N5 — CID 166976341

IUPAC6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
SMILESC=C(N)Cc1ccc(CNc2ncnc(N(C)Cc3ccc(F)cc3)c2F)cc1
InChIInChI=1S/C22H23F2N5/c1-15(25)11-16-3-5-17(6-4-16)12-26-21-20(24)22(28-14-27-21)29(2)13-18-7-9-19(23)10-8-18/h3-10,14H,1,11-13,25H2,2H3,(H,26,27,28)
InChIKeyPOSYOCSVMCDITD-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.02
Rot. Bonds8

About 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine

6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine (PubChem CID 166976341) has the molecular formula C22H23F2N5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
PubChem CID166976341
Molecular FormulaC22H23F2N5
Molecular Weight395.46 g/mol
Exact Mass395.19
IUPAC Name6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
SMILESC=C(N)Cc1ccc(CNc2ncnc(N(C)Cc3ccc(F)cc3)c2F)cc1
InChIInChI=1S/C22H23F2N5/c1-15(25)11-16-3-5-17(6-4-16)12-26-21-20(24)22(28-14-27-21)29(2)13-18-7-9-19(23)10-8-18/h3-10,14H,1,11-13,25H2,2H3,(H,26,27,28)
InChIKeyPOSYOCSVMCDITD-UHFFFAOYSA-N
XLogP4.02
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine (CID 166976341) is 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine is C=C(N)Cc1ccc(CNc2ncnc(N(C)Cc3ccc(F)cc3)c2F)cc1.
What is the InChIKey of 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is POSYOCSVMCDITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5/c1-15(25)11-16-3-5-17(6-4-16)12-26-21-20(24)22(28-14-27-21)29(2)13-18-7-9-19(23)10-8-18/h3-10,14H,1,11-13,25H2,2H3,(H,26,27,28).
What are the key properties of 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine?
6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 395.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 166976341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).