2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine

C21H15Cl2FN6O2 — CID 22060368

IUPAC2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(-n3cnc(Cl)c3Cl)cc2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15Cl2FN6O2/c22-18-19(23)30(11-26-18)14-4-1-12(2-5-14)28-21-25-10-15(24)20(29-21)27-13-3-6-16-17(9-13)32-8-7-31-16/h1-6,9-11H,7-8H2,(H2,25,27,28,29)
InChIKeyDPTVPAXLNNMAJO-UHFFFAOYSA-N
MW473.30 g/mol
LogP5.37
Rot. Bonds5

About 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine

2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 22060368) has the molecular formula C21H15Cl2FN6O2 and a molecular weight of 473.30 g/mol. Its IUPAC name is 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
PubChem CID22060368
Molecular FormulaC21H15Cl2FN6O2
Molecular Weight473.30 g/mol
Exact Mass472.06
IUPAC Name2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(-n3cnc(Cl)c3Cl)cc2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H15Cl2FN6O2/c22-18-19(23)30(11-26-18)14-4-1-12(2-5-14)28-21-25-10-15(24)20(29-21)27-13-3-6-16-17(9-13)32-8-7-31-16/h1-6,9-11H,7-8H2,(H2,25,27,28,29)
InChIKeyDPTVPAXLNNMAJO-UHFFFAOYSA-N
XLogP5.37
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.30
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine
CID 22060771
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
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80747835
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060728
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
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)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
[5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158090231
[5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-yl]-piperidin-1-ylmethanone;hydrochloride
CID 158090230

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 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) is 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine is Fc1cnc(Nc2ccc(-n3cnc(Cl)c3Cl)cc2)nc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is DPTVPAXLNNMAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN6O2/c22-18-19(23)30(11-26-18)14-4-1-12(2-5-14)28-21-25-10-15(24)20(29-21)27-13-3-6-16-17(9-13)32-8-7-31-16/h1-6,9-11H,7-8H2,(H2,25,27,28,29).
What are the key properties of 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 473.30 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 22060368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).