5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine

C21H24FN5O2 — CID 22636771

IUPAC5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1cc(N)cc(F)c1
InChIInChI=1S/C21H24FN5O2/c1-3-28-17-6-12(5-14-11-26-21(25)27-20(14)24)7-18(29-4-2)19(17)13-8-15(22)10-16(23)9-13/h6-11H,3-5,23H2,1-2H3,(H4,24,25,26,27)
InChIKeyVXVOSUQEKMXIPR-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.42
Rot. Bonds7

About 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 22636771) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID22636771
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1cc(N)cc(F)c1
InChIInChI=1S/C21H24FN5O2/c1-3-28-17-6-12(5-14-11-26-21(25)27-20(14)24)7-18(29-4-2)19(17)13-8-15(22)10-16(23)9-13/h6-11H,3-5,23H2,1-2H3,(H4,24,25,26,27)
InChIKeyVXVOSUQEKMXIPR-UHFFFAOYSA-N
XLogP3.42
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 22636771) is 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1cc(N)cc(F)c1.
What is the InChIKey of 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is VXVOSUQEKMXIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-3-28-17-6-12(5-14-11-26-21(25)27-20(14)24)7-18(29-4-2)19(17)13-8-15(22)10-16(23)9-13/h6-11H,3-5,23H2,1-2H3,(H4,24,25,26,27).
What are the key properties of 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 397.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-amino-5-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22636771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).