N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine

C21H15N5O — CID 155312648

IUPACN-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(Nc3nnc(Cc4ccncc4)c4ccccc34)nc2c1
InChIInChI=1S/C21H15N5O/c1-2-6-16-15(5-1)18(13-14-9-11-22-12-10-14)25-26-20(16)24-21-23-17-7-3-4-8-19(17)27-21/h1-12H,13H2,(H,23,24,26)
InChIKeyVPLUQPMADZHBEJ-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.50
Rot. Bonds4

About N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine

N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine (PubChem CID 155312648) has the molecular formula C21H15N5O and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine
PubChem CID155312648
Molecular FormulaC21H15N5O
Molecular Weight353.38 g/mol
Exact Mass353.13
IUPAC NameN-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(Nc3nnc(Cc4ccncc4)c4ccccc34)nc2c1
InChIInChI=1S/C21H15N5O/c1-2-6-16-15(5-1)18(13-14-9-11-22-12-10-14)25-26-20(16)24-21-23-17-7-3-4-8-19(17)27-21/h1-12H,13H2,(H,23,24,26)
InChIKeyVPLUQPMADZHBEJ-UHFFFAOYSA-N
XLogP4.50
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine (CID 155312648) is N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine is c1ccc2oc(Nc3nnc(Cc4ccncc4)c4ccccc34)nc2c1.
What is the InChIKey of N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine?
The InChIKey is VPLUQPMADZHBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c1-2-6-16-15(5-1)18(13-14-9-11-22-12-10-14)25-26-20(16)24-21-23-17-7-3-4-8-19(17)27-21/h1-12H,13H2,(H,23,24,26).
What are the key properties of N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine?
N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine has a molecular weight of 353.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155312648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).