4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine

C22H21FN6O4 — CID 174489420

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)cc1C1=NC(C)ON1
InChIInChI=1S/C22H21FN6O4/c1-12-25-20(29-33-12)15-9-13(3-5-17(15)30-2)27-22-24-11-16(23)21(28-22)26-14-4-6-18-19(10-14)32-8-7-31-18/h3-6,9-12H,7-8H2,1-2H3,(H,25,29)(H2,24,26,27,28)
InChIKeyXDAGPLZKCVATML-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.51
Rot. Bonds6

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 174489420) has the molecular formula C22H21FN6O4 and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID174489420
Molecular FormulaC22H21FN6O4
Molecular Weight452.45 g/mol
Exact Mass452.16
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)cc1C1=NC(C)ON1
InChIInChI=1S/C22H21FN6O4/c1-12-25-20(29-33-12)15-9-13(3-5-17(15)30-2)27-22-24-11-16(23)21(28-22)26-14-4-6-18-19(10-14)32-8-7-31-18/h3-6,9-12H,7-8H2,1-2H3,(H,25,29)(H2,24,26,27,28)
InChIKeyXDAGPLZKCVATML-UHFFFAOYSA-N
XLogP3.51
TPSA111.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 11523723
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
CID 22060456
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80747835
methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
CID 66758836
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine
CID 22060771
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 66759544
2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
CID 68817102
2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
CID 22060368
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(5-methyl-3-phenyl-2H-1,3-oxazol-4-yl)pyrimidine-2,4-diamine
CID 22061050
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine (CID 174489420) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine is COc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)cc1C1=NC(C)ON1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is XDAGPLZKCVATML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4/c1-12-25-20(29-33-12)15-9-13(3-5-17(15)30-2)27-22-24-11-16(23)21(28-22)26-14-4-6-18-19(10-14)32-8-7-31-18/h3-6,9-12H,7-8H2,1-2H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 452.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[4-methoxy-3-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 174489420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).