N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

C20H16N6O — CID 9116594

IUPACN-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2c1oc1ccccc12)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H16N6O/c1-13(14-6-8-15(9-7-14)26-12-21-10-24-26)25-20-19-18(22-11-23-20)16-4-2-3-5-17(16)27-19/h2-13H,1H3,(H,22,23,25)/t13-/m1/s1
InChIKeyHVSUIYOWMDSHLM-CYBMUJFWSA-N
MW356.39 g/mol
LogP4.13
Rot. Bonds4

About N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 9116594) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID9116594
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC NameN-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2c1oc1ccccc12)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H16N6O/c1-13(14-6-8-15(9-7-14)26-12-21-10-24-26)25-20-19-18(22-11-23-20)16-4-2-3-5-17(16)27-19/h2-13H,1H3,(H,22,23,25)/t13-/m1/s1
InChIKeyHVSUIYOWMDSHLM-CYBMUJFWSA-N
XLogP4.13
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 9116594) is N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2c1oc1ccccc12)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is HVSUIYOWMDSHLM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16N6O/c1-13(14-6-8-15(9-7-14)26-12-21-10-24-26)25-20-19-18(22-11-23-20)16-4-2-3-5-17(16)27-19/h2-13H,1H3,(H,22,23,25)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 356.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 9116594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).