4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H20N6O2 — CID 60542379

IUPAC4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)c1nc2cc(NCc3nnc4n(C)c(=O)c5ccccc5n34)ccc2o1
InChIInChI=1S/C21H20N6O2/c1-12(2)19-23-15-10-13(8-9-17(15)29-19)22-11-18-24-25-21-26(3)20(28)14-6-4-5-7-16(14)27(18)21/h4-10,12,22H,11H2,1-3H3
InChIKeyRRJWTYSBCMWYQO-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.46
Rot. Bonds4

About 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60542379) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60542379
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)c1nc2cc(NCc3nnc4n(C)c(=O)c5ccccc5n34)ccc2o1
InChIInChI=1S/C21H20N6O2/c1-12(2)19-23-15-10-13(8-9-17(15)29-19)22-11-18-24-25-21-26(3)20(28)14-6-4-5-7-16(14)27(18)21/h4-10,12,22H,11H2,1-3H3
InChIKeyRRJWTYSBCMWYQO-UHFFFAOYSA-N
XLogP3.46
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60542379) is 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)c1nc2cc(NCc3nnc4n(C)c(=O)c5ccccc5n34)ccc2o1.
What is the InChIKey of 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is RRJWTYSBCMWYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-12(2)19-23-15-10-13(8-9-17(15)29-19)22-11-18-24-25-21-26(3)20(28)14-6-4-5-7-16(14)27(18)21/h4-10,12,22H,11H2,1-3H3.
What are the key properties of 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 388.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60542379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).