(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate

C19H16ClN5O3 — CID 27193248

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESNc1nc(COC(=O)[C@H]2Cc3cc(Cl)ccc3O2)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H16ClN5O3/c20-12-6-7-14-11(8-12)9-15(28-14)17(26)27-10-16-23-18(21)25-19(24-16)22-13-4-2-1-3-5-13/h1-8,15H,9-10H2,(H3,21,22,23,24,25)/t15-/m1/s1
InChIKeyAYOOSEBDSZCTMX-OAHLLOKOSA-N
MW397.82 g/mol
LogP2.90
Rot. Bonds5

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 27193248) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID27193248
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESNc1nc(COC(=O)[C@H]2Cc3cc(Cl)ccc3O2)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H16ClN5O3/c20-12-6-7-14-11(8-12)9-15(28-14)17(26)27-10-16-23-18(21)25-19(24-16)22-13-4-2-1-3-5-13/h1-8,15H,9-10H2,(H3,21,22,23,24,25)/t15-/m1/s1
InChIKeyAYOOSEBDSZCTMX-OAHLLOKOSA-N
XLogP2.90
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate (CID 27193248) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate is Nc1nc(COC(=O)[C@H]2Cc3cc(Cl)ccc3O2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is AYOOSEBDSZCTMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c20-12-6-7-14-11(8-12)9-15(28-14)17(26)27-10-16-23-18(21)25-19(24-16)22-13-4-2-1-3-5-13/h1-8,15H,9-10H2,(H3,21,22,23,24,25)/t15-/m1/s1.
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 397.82 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 27193248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).