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

C21H19FN4O3 — CID 22061054

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(NCc2ccc3c(c2)CCO3)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19FN4O3/c22-16-12-24-21(23-11-13-1-3-17-14(9-13)5-6-27-17)26-20(16)25-15-2-4-18-19(10-15)29-8-7-28-18/h1-4,9-10,12H,5-8,11H2,(H2,23,24,25,26)
InChIKeyGSVPPVXTCDTMQX-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.68
Rot. Bonds5

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

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 22061054) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID22061054
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(NCc2ccc3c(c2)CCO3)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19FN4O3/c22-16-12-24-21(23-11-13-1-3-17-14(9-13)5-6-27-17)26-20(16)25-15-2-4-18-19(10-15)29-8-7-28-18/h1-4,9-10,12H,5-8,11H2,(H2,23,24,25,26)
InChIKeyGSVPPVXTCDTMQX-UHFFFAOYSA-N
XLogP3.68
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine (CID 22061054) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine is Fc1cnc(NCc2ccc3c(c2)CCO3)nc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is GSVPPVXTCDTMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c22-16-12-24-21(23-11-13-1-3-17-14(9-13)5-6-27-17)26-20(16)25-15-2-4-18-19(10-15)29-8-7-28-18/h1-4,9-10,12H,5-8,11H2,(H2,23,24,25,26).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 394.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 22061054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).