2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine

C18H17FN4O2 — CID 68817102

IUPAC2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(NC2=CCCC=C2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FN4O2/c19-14-11-20-18(22-12-4-2-1-3-5-12)23-17(14)21-13-6-7-15-16(10-13)25-9-8-24-15/h2,4-7,10-11H,1,3,8-9H2,(H2,20,21,22,23)
InChIKeyQNIIXGCFWGJOPF-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.78
Rot. Bonds4

About 2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine

2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 68817102) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
PubChem CID68817102
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(NC2=CCCC=C2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FN4O2/c19-14-11-20-18(22-12-4-2-1-3-5-12)23-17(14)21-13-6-7-15-16(10-13)25-9-8-24-15/h2,4-7,10-11H,1,3,8-9H2,(H2,20,21,22,23)
InChIKeyQNIIXGCFWGJOPF-UHFFFAOYSA-N
XLogP3.78
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine with MolForge

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Related Compounds

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-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 11523723
N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine
CID 22060771
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]-2-methylpropan-1-ol
CID 22060456
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)-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
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
methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
CID 66758836
[5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158090231
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
[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-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 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) is 2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine is Fc1cnc(NC2=CCCC=C2)nc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is QNIIXGCFWGJOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-14-11-20-18(22-12-4-2-1-3-5-12)23-17(14)21-13-6-7-15-16(10-13)25-9-8-24-15/h2,4-7,10-11H,1,3,8-9H2,(H2,20,21,22,23).
What are the key properties of 2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 340.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexa-1,5-dien-1-yl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 68817102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).