2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide

C20H18N6O4 — CID 51035659

IUPAC2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide
SMILESNc1nc2c3ccc(C(=O)NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C20H18N6O4/c21-20-24-18-13-3-2-12(19(28)22-5-6-27)9-14(13)23-17(26(18)25-20)8-11-1-4-15-16(7-11)30-10-29-15/h1-4,7,9,27H,5-6,8,10H2,(H2,21,25)(H,22,28)
InChIKeyHBVANFYJAUIBIX-UHFFFAOYSA-N
MW406.40 g/mol
LogP0.90
Rot. Bonds5

About 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide

2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide (PubChem CID 51035659) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide
PubChem CID51035659
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide
SMILESNc1nc2c3ccc(C(=O)NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C20H18N6O4/c21-20-24-18-13-3-2-12(19(28)22-5-6-27)9-14(13)23-17(26(18)25-20)8-11-1-4-15-16(7-11)30-10-29-15/h1-4,7,9,27H,5-6,8,10H2,(H2,21,25)(H,22,28)
InChIKeyHBVANFYJAUIBIX-UHFFFAOYSA-N
XLogP0.90
TPSA136.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-{[2-Amino-5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-8-Yl]amino}ethanol
CID 50938552
2-{[(2z)-5-(1,3-Benzodioxol-5-Ylmethyl)-8-Fluoro-2-Imino-2,3-Dihydro[1,2,4]triazolo[1,5-C]quinazolin-10-Yl]amino}ethanol
CID 51035661
5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-2-Amine
CID 68106001
2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol
CID 75277383
5-(1,3-benzodioxol-5-ylmethyl)-8-N-[2-(dimethylamino)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
CID 51037525
5-(1,3-benzodioxol-5-ylmethyl)-8-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
CID 51037526
8-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
CID 51037732
10-N-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine
CID 51037733
5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine
CID 51037950
2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide
CID 51038171
2-[[2-Amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol
CID 51038406
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide
CID 135217206

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide?
The IUPAC name of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide (CID 51035659) is 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide.
What is the SMILES notation for 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide?
The canonical SMILES for 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide is Nc1nc2c3ccc(C(=O)NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide?
The InChIKey is HBVANFYJAUIBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c21-20-24-18-13-3-2-12(19(28)22-5-6-27)9-14(13)23-17(26(18)25-20)8-11-1-4-15-16(7-11)30-10-29-15/h1-4,7,9,27H,5-6,8,10H2,(H2,21,25)(H,22,28).
What are the key properties of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide?
2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide is sourced from PubChem (CID 51035659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).