4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine

C20H16FN5O2 — CID 22060662

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16FN5O2/c21-15-11-23-20(25-13-1-3-16-12(9-13)5-6-22-16)26-19(15)24-14-2-4-17-18(10-14)28-8-7-27-17/h1-6,9-11,22H,7-8H2,(H2,23,24,25,26)
InChIKeyICLMAWKOEBADNQ-UHFFFAOYSA-N
MW377.38 g/mol
LogP4.36
Rot. Bonds4

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine (PubChem CID 22060662) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine
PubChem CID22060662
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16FN5O2/c21-15-11-23-20(25-13-1-3-16-12(9-13)5-6-22-16)26-19(15)24-14-2-4-17-18(10-14)28-8-7-27-17/h1-6,9-11,22H,7-8H2,(H2,23,24,25,26)
InChIKeyICLMAWKOEBADNQ-UHFFFAOYSA-N
XLogP4.36
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine (CID 22060662) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine is Fc1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is ICLMAWKOEBADNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c21-15-11-23-20(25-13-1-3-16-12(9-13)5-6-22-16)26-19(15)24-14-2-4-17-18(10-14)28-8-7-27-17/h1-6,9-11,22H,7-8H2,(H2,23,24,25,26).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-(1H-indol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 377.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1H-indol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 22060662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).