N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

C21H16ClFN4O3 — CID 53010528

IUPACN-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1nc(N2CCOCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C21H16ClFN4O3/c22-14-11-12(23)5-6-15(14)24-21(28)19-25-17-13-3-1-2-4-16(13)30-18(17)20(26-19)27-7-9-29-10-8-27/h1-6,11H,7-10H2,(H,24,28)
InChIKeySDECTUCHLLRUEC-UHFFFAOYSA-N
MW426.84 g/mol
LogP4.26
Rot. Bonds3

About N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (PubChem CID 53010528) has the molecular formula C21H16ClFN4O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
PubChem CID53010528
Molecular FormulaC21H16ClFN4O3
Molecular Weight426.84 g/mol
Exact Mass426.09
IUPAC NameN-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1nc(N2CCOCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C21H16ClFN4O3/c22-14-11-12(23)5-6-15(14)24-21(28)19-25-17-13-3-1-2-4-16(13)30-18(17)20(26-19)27-7-9-29-10-8-27/h1-6,11H,7-10H2,(H,24,28)
InChIKeySDECTUCHLLRUEC-UHFFFAOYSA-N
XLogP4.26
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (CID 53010528) is N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is O=C(Nc1ccc(F)cc1Cl)c1nc(N2CCOCC2)c2oc3ccccc3c2n1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is SDECTUCHLLRUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3/c22-14-11-12(23)5-6-15(14)24-21(28)19-25-17-13-3-1-2-4-16(13)30-18(17)20(26-19)27-7-9-29-10-8-27/h1-6,11H,7-10H2,(H,24,28).
What are the key properties of N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 426.84 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 53010528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).