2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

C20H23FN6O2 — CID 22060532

IUPAC2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC)c(N)c3)n2)cc1N
InChIInChI=1S/C20H23FN6O2/c1-3-28-17-7-5-12(9-15(17)22)25-19-14(21)11-24-20(27-19)26-13-6-8-18(29-4-2)16(23)10-13/h5-11H,3-4,22-23H2,1-2H3,(H2,24,25,26,27)
InChIKeyVKIFJXURTPGOGT-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.06
Rot. Bonds8

About 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 22060532) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID22060532
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC)c(N)c3)n2)cc1N
InChIInChI=1S/C20H23FN6O2/c1-3-28-17-7-5-12(9-15(17)22)25-19-14(21)11-24-20(27-19)26-13-6-8-18(29-4-2)16(23)10-13/h5-11H,3-4,22-23H2,1-2H3,(H2,24,25,26,27)
InChIKeyVKIFJXURTPGOGT-UHFFFAOYSA-N
XLogP4.06
TPSA120.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
2-N-(4-amino-3-methylphenyl)-4-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 142899048
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
5-fluoro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773415
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
2-N-(3-bromophenyl)-4-N-(4-ethoxy-3-methoxyphenyl)pyrimidine-2,4,5-triamine
CID 70991175
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 176696628
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (CID 22060532) is 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is CCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC)c(N)c3)n2)cc1N.
What is the InChIKey of 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is VKIFJXURTPGOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-3-28-17-7-5-12(9-15(17)22)25-19-14(21)11-24-20(27-19)26-13-6-8-18(29-4-2)16(23)10-13/h5-11H,3-4,22-23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 398.44 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 22060532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).