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

C21H24FN5O2 — CID 22637019

IUPAC5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(F)c(N)c1
InChIInChI=1S/C21H24FN5O2/c1-3-28-17-8-12(7-14-11-26-21(25)27-20(14)24)9-18(29-4-2)19(17)13-5-6-15(22)16(23)10-13/h5-6,8-11H,3-4,7,23H2,1-2H3,(H4,24,25,26,27)
InChIKeyJSPMBIPAEDBTRD-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.42
Rot. Bonds7

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

5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 22637019) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
PubChem CID22637019
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(F)c(N)c1
InChIInChI=1S/C21H24FN5O2/c1-3-28-17-8-12(7-14-11-26-21(25)27-20(14)24)9-18(29-4-2)19(17)13-5-6-15(22)16(23)10-13/h5-6,8-11H,3-4,7,23H2,1-2H3,(H4,24,25,26,27)
InChIKeyJSPMBIPAEDBTRD-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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Related Compounds

5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636923
5-[[3,5-diethoxy-4-(3-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22637054
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide
CID 22637026
5-[[3-ethoxy-4-(4-methoxyphenyl)-5-propan-2-yloxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22636903
5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-phenylphenol
CID 147335866
5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637002
5-[[3,5-diethoxy-4-(furan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636965
5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636928
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[3,5-diethoxy-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636816
5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636972
5-[(3-ethoxy-4-iodo-5-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 22636806

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 22637019) is 5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(F)c(N)c1.
What is the InChIKey of 5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is JSPMBIPAEDBTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-3-28-17-8-12(7-14-11-26-21(25)27-20(14)24)9-18(29-4-2)19(17)13-5-6-15(22)16(23)10-13/h5-6,8-11H,3-4,7,23H2,1-2H3,(H4,24,25,26,27).
What are the key properties of 5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-(3-amino-4-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-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22637019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).