6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C23H20N4O — CID 159978818

IUPAC6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESC#Cc1ccc2c(c1)CCCC2C(=O)Nc1nc(-c2ccccn2)ncc1C
InChIInChI=1S/C23H20N4O/c1-3-16-10-11-18-17(13-16)7-6-8-19(18)23(28)27-21-15(2)14-25-22(26-21)20-9-4-5-12-24-20/h1,4-5,9-14,19H,6-8H2,2H3,(H,25,26,27,28)
InChIKeyYTYOPOVDHKTVDQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.89
Rot. Bonds3

About 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 159978818) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID159978818
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESC#Cc1ccc2c(c1)CCCC2C(=O)Nc1nc(-c2ccccn2)ncc1C
InChIInChI=1S/C23H20N4O/c1-3-16-10-11-18-17(13-16)7-6-8-19(18)23(28)27-21-15(2)14-25-22(26-21)20-9-4-5-12-24-20/h1,4-5,9-14,19H,6-8H2,2H3,(H,25,26,27,28)
InChIKeyYTYOPOVDHKTVDQ-UHFFFAOYSA-N
XLogP3.89
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 159978818) is 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is C#Cc1ccc2c(c1)CCCC2C(=O)Nc1nc(-c2ccccn2)ncc1C.
What is the InChIKey of 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is YTYOPOVDHKTVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c1-3-16-10-11-18-17(13-16)7-6-8-19(18)23(28)27-21-15(2)14-25-22(26-21)20-9-4-5-12-24-20/h1,4-5,9-14,19H,6-8H2,2H3,(H,25,26,27,28).
What are the key properties of 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 159978818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).