N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C22H18N6O — CID 20880342

IUPACN-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1ccc(CNc2nc3ccccc3c3nc(-c4ccncc4)nn23)cc1
InChIInChI=1S/C22H18N6O/c1-29-17-8-6-15(7-9-17)14-24-22-25-19-5-3-2-4-18(19)21-26-20(27-28(21)22)16-10-12-23-13-11-16/h2-13H,14H2,1H3,(H,24,25)
InChIKeyYPIVVPVUIISOKU-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.96
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 20880342) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID20880342
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1ccc(CNc2nc3ccccc3c3nc(-c4ccncc4)nn23)cc1
InChIInChI=1S/C22H18N6O/c1-29-17-8-6-15(7-9-17)14-24-22-25-19-5-3-2-4-18(19)21-26-20(27-28(21)22)16-10-12-23-13-11-16/h2-13H,14H2,1H3,(H,24,25)
InChIKeyYPIVVPVUIISOKU-UHFFFAOYSA-N
XLogP3.96
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 20880342) is N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1ccc(CNc2nc3ccccc3c3nc(-c4ccncc4)nn23)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is YPIVVPVUIISOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-29-17-8-6-15(7-9-17)14-24-22-25-19-5-3-2-4-18(19)21-26-20(27-28(21)22)16-10-12-23-13-11-16/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 382.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 20880342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).