(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C17H23N7O — CID 77097569

IUPAC(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)c3nc(N)nc4c3CCCC4)CC2)n[nH]1
InChIInChI=1S/C17H23N7O/c1-10-19-15(23-22-10)11-6-8-24(9-7-11)16(25)14-12-4-2-3-5-13(12)20-17(18)21-14/h11H,2-9H2,1H3,(H2,18,20,21)(H,19,22,23)
InChIKeyJSJJSOQTVHMUIE-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.38
Rot. Bonds2

About (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 77097569) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID77097569
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCN(C(=O)c3nc(N)nc4c3CCCC4)CC2)n[nH]1
InChIInChI=1S/C17H23N7O/c1-10-19-15(23-22-10)11-6-8-24(9-7-11)16(25)14-12-4-2-3-5-13(12)20-17(18)21-14/h11H,2-9H2,1H3,(H2,18,20,21)(H,19,22,23)
InChIKeyJSJJSOQTVHMUIE-UHFFFAOYSA-N
XLogP1.38
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 77097569) is (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc(C2CCN(C(=O)c3nc(N)nc4c3CCCC4)CC2)n[nH]1.
What is the InChIKey of (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is JSJJSOQTVHMUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-10-19-15(23-22-10)11-6-8-24(9-7-11)16(25)14-12-4-2-3-5-13(12)20-17(18)21-14/h11H,2-9H2,1H3,(H2,18,20,21)(H,19,22,23).
What are the key properties of (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 341.42 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 77097569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).